Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.10E+35 0.10+305 Number of bits per word in a bitmap= 31
Maximum number of atoms=2506100, solvents+1=25000, solute atoms=6200, solvent atoms/molecule=100
Program was last modified on 05/25/2021, simulation and proximity common blocks were last modified on 03/27/2021 and 10/29/2014, resp.
Date: Tue May 25 14:29:45 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.10. Widom insertion method
MMC> Input line 2 :
MMC> Input line 3 : !This input shows how to run a Widom insertion calculation based on a
MMC> Input line 4 : !pure water trajectory run earlier by CHARMM.
MMC> Input line 5 :
MMC> Input line 6 : FILE methane
MMC> Input line 7 : PRNT ECHO
MMC> Input line 8 : TITL Calculate the chemical potential of Methane in Water
MMC> Input line 9 : TITL using Widom cavity insertion method
MMC> Input line 10 : HRDW VC32 ! 32-bit vector
MMC> Input line 11 : SVVC MINI 10.0
Real number read: 10.000000
Real default set to 0.000000
Real default set to 0.000000
MMC> Input line 12 : SUVC MIGC 10.0 ! MI on the solute
MMC> Input line 13 : PBCN RECT 15.5 15.5 15.5 !Rectangular PBC
Real number read: 15.500000
Real number read: 15.500000
Real number read: 15.500000
MMC> Input line 14 : TEMP 300
Real number read: 300.000000
MMC> Input line 15 : NSLV 124 !no of solvent molecs in the CHARMM run
Integer number read: 124
Integer default set to 0
MMC> Input line 16 : SVPT TIP4 TIP4 ! Solvent-solvent potential is TIP4P
MMC> Input line 17 : SUPT CHRM !Solute-solvent potential is CHARMM
Default key set: CLMG
MMC> Input line 18 : FREE WIDO 2.6 64 64 64 2 5
Real number read: 2.600000
Integer number read: 64
Integer number read: 64
Integer number read: 64
Integer number read: 2
Integer number read: 5
Integer default set to 0
Integer default set to 0
Integer default set to 0
Integer default set to 1
Integer default set to 0
Real default set to 0.000000
MMC> Input line 19 : SLTA SMPL MMC READ 5 5
Integer number read: 5
Integer number read: 5
Integer default set to 5
Integer default set to 5
MMC> Input line 25 : TRAJ CHRM RGFX !Open trajectory in CHARMM format
Integer default set to 0
Integer default set to 1
Integer default set to 1
Integer default set to 0
+++++ UNFORMATTED file methane.hst as unit 10, Mode=OLD, type= 3 has been opened
MMC> Input line 26 : SCAN TRAJ 1000 5 00 0 500 2 1 2 3 1
Integer number read: 1000
Subsequent trajectory segments (if needed) are searched by increasing the version number
Charmm trajectory file initialized for read
Number of data sets in the trajectory: 4000 Number of free atoms= 496
Trajectory title: Calculate the chemical potential of Methane in Water
Trajectory title: using Widom cavity insertion method
History file opened - format:
Integer number read: 5
Integer default set to 0
Integer default set to 0
Integer number read: 500
Integer number read: 2
>>>>> OVERRIDE: proximity analysis block size has been set to 5
Integer number read: 1
Integer number read: 2
Integer number read: 3
Subsequent trajectory segments (if needed) are searched by increasing the version number
Charmm trajectory file initialized for read
Number of data sets in the trajectory: 4000 Number of free atoms= 496
Trajectory title: Calculate the chemical potential of Methane in Water
Trajectory title: using Widom cavity insertion method
History file opened - format:
+++++ UNFORMATTED file methane.ckp as unit 11, Mode=OLD, type= 1 has been opened
+++++ UNFORMATTED file methane.pxc as unit 12, Mode=OLD, type= 6 has been opened
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL: Calculate the chemical potential of Methane in Water
TITL: using Widom cavity insertion method
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=methane.ckp - unit number= 11
Estimated size: over 774.0 Mb
Proximity checkpoint file=methane.pxc - unit number= 12
Estimated size: over 60.6 Mb
History file=methane.hst - unit number= 10
TRAJ: History file contains full configurations in Charmm DCD form
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-02 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 5 solute atoms using the potential library Charmm (Parm 22)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP4P, etc.) water - negative charge offset from oxygen
Parameter values: c6(LJ)= 610.0 kcal-A**6/mol c12(LJ)= 600000.0 kcal-A**12/mol hydrogen charge= 0.5200 electron
Source of parameters: TIP4P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use the minimum image convention
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.75 A
F R E E E N E R G Y I N F O R M A T I O N:
FREE WIDO: Excess free energy will be calculated by the Widom insertion method
Cavity radius= 2.6000 A Number of x,y,z grids= 64 64 64
Number of insertions per cavity= 5
Number of grids per configuration= 2
FREE WIDO: random shift of the grid will be applied in the X direction
FREE WIDO: random shift of the grid will be applied in the Y direction
FREE WIDO: random shift of the grid will be applied in the Z direction
FREE WIDO: Ghost molecule 1 ( ) global energy increment= 0.00000E+00 kcal/mol (to help avoid overflow)
S Y S T E M I N F O R M A T I O N:
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 15.50000 A
Unit cell edge in the y direction= 15.50000 A
Unit cell edge in the z direction= 15.50000 A
Radius of the cells inscribed sphere= 7.75000 A
Radius of the cells circumscribed sphere= 13.42339 A
The volume of the simulation cell= 3723.87500 A**3
Density= 0.996151 g/ml
TEMP: Temperature= 300.0000 Kelvin
SLTA: Solute: number of atoms= 5 consisting of 1 molecules(see mmc.html for the explanation of the items below)
number of free energy atoms= 5 free energy molecules= 1
SLTA: Number of different atom types found in the solute= 2
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 C CHRM CT3 GM -0.133 0.141 0.030 -0.360 0.080 3.671 1 1 CSP3C1 1.700
2 H CHRM HA 0.849 0.153 0.455 0.090 0.022 2.352 1 1 CSP3H11 1.090
3 H CHRM HA -0.351 -0.841 -0.336 0.090 0.022 2.352 1 1 CSP3H12 1.090
4 H CHRM HA -0.849 0.410 0.778 0.090 0.022 2.352 1 1 CSP3H13 1.090
5 H CHRM HA -0.181 0.841 -0.778 0.090 0.022 2.352 1 1 CSP3H14 1.090
Center of mass: -0.13274 0.14073 0.03000 Mass= 16.04303 a.m.u.
Dipole moment components: -0.0001 0.0000 -0.0001 absolute value= 0.0001 A*electron Total charge= 0.0000 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 CSP3 1 - 5 0.00000 1.07
Number of rings in the solute molecule= 0
Number of C - H bonds= 4
Total number of bonds= 4
The number of H atoms in the solute= 4
The number of C atoms in the solute= 1
NSLV: Number of solvents= 124 Number of atoms= 501
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 0.000000 0.15504 3.15358 HOH O
2 H 1 0.585882 0.000000 0.756950 0.520000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.520000 0.00000 0.00000 HOH H2
4 LP 89 0.150000 0.000000 0.000000 -1.040000 0.00000 0.00000 HOH LP
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01535 a.m.u.
Dipole moment components: 0.4533 0.0000 0.0000 absolute value= 0.4533 A*electron Total charge= 0.0000 electron
Calculate the chemical potential of Methane in Water
using Widom cavity insertion method
TRAJ: Scanning a Charmm trajectory file on file methane.hst of 0 configurations with 0 free atoms
RFSL: Built-in first shell radii are used
RFSL: Second shell radii are obtained from the first shell radii by incrementing with 3.154 A
PXCR: Partial molar volume of the solute and solvent= 0.0000 18.1200 ml/mol
SLVA: Proximity analysis uses the 1th solvent atom as solvent center
Number of solvent molecules= 124
Number of atoms= 501
Solute atom range= 6 5
Number of rdfs and QCDFs= 0
SCAN: Stop history file scan at stepnumber 1000
SCAN: Analysis at every 5 step
SCAN: After each analysis 0 random points are generated
SCAN: Results printed at every 500 step
Proximity checkpoint file is saved at every 10 step
SCAN: Number of steps discarded= 0
SCAN: Batch-mean error estimate block size= 5
SCAN: Fcg error estimates are based on the 1-th lumped error estimates
Computation stopped. Last configuration analyzed was at MD frame= 500 number of configurations analysed= 100
///// NOTE: 49 solvent configurations had solute molecules outside the simulation cell
Widom method excess chemical potential calculation for ghost molecule 1 ( ) Number of configurations used= 100
1 r= -7.660 <ncav>= 18.15 pcav= 0.00443 exc. ch. pot.= 0.28143E+01 w(cav)= 0.32303E+01 ewmin=-0.23591E+01 emax= 0.34121E+03
2 r= -7.417 <ncav>= 11.30 pcav= 0.00276 exc. ch. pot.= 0.28279E+01 w(cav)= 0.35131E+01 ewmin=-0.23170E+01 emax= 0.37003E+03
3 r= -7.175 <ncav>= 6.32 pcav= 0.00154 exc. ch. pot.= 0.30803E+01 w(cav)= 0.38587E+01 ewmin=-0.23015E+01 emax= 0.33125E+03
4 r= -6.933 <ncav>= 2.96 pcav= 0.00072 exc. ch. pot.= 0.36406E+01 w(cav)= 0.43113E+01 ewmin=-0.19856E+01 emax= 0.30999E+03
5 r= -6.691 <ncav>= 2.02 pcav= 0.00049 exc. ch. pot.= 0.41482E+01 w(cav)= 0.45406E+01 ewmin=-0.18132E+01 emax= 0.39720E+03
6 r= -6.449 <ncav>= 3.54 pcav= 0.00086 exc. ch. pot.= 0.41973E+01 w(cav)= 0.42047E+01 ewmin=-0.15076E+01 emax= 0.26758E+03
7 r= -6.206 <ncav>= 6.68 pcav= 0.00163 exc. ch. pot.= 0.40373E+01 w(cav)= 0.38266E+01 ewmin=-0.14542E+01 emax= 0.34553E+03
8 r= -5.964 <ncav>= 9.60 pcav= 0.00234 exc. ch. pot.= 0.37997E+01 w(cav)= 0.36103E+01 ewmin=-0.12524E+01 emax= 0.25622E+03
9 r= -5.722 <ncav>= 10.31 pcav= 0.00252 exc. ch. pot.= 0.36475E+01 w(cav)= 0.35672E+01 ewmin=-0.11935E+01 emax= 0.23101E+03
10 r= -5.480 <ncav>= 13.43 pcav= 0.00328 exc. ch. pot.= 0.34037E+01 w(cav)= 0.34101E+01 ewmin=-0.11304E+01 emax= 0.17422E+03
11 r= -5.238 <ncav>= 19.11 pcav= 0.00467 exc. ch. pot.= 0.31605E+01 w(cav)= 0.31996E+01 ewmin=-0.10817E+01 emax= 0.15814E+03
12 r= -4.995 <ncav>= 24.90 pcav= 0.00608 exc. ch. pot.= 0.28522E+01 w(cav)= 0.30420E+01 ewmin=-0.10942E+01 emax= 0.75668E+02
13 r= -4.753 <ncav>= 30.41 pcav= 0.00742 exc. ch. pot.= 0.26136E+01 w(cav)= 0.29227E+01 ewmin=-0.10548E+01 emax= 0.11132E+02
14 r= -4.511 <ncav>= 34.19 pcav= 0.00835 exc. ch. pot.= 0.25406E+01 w(cav)= 0.28527E+01 ewmin=-0.89818E+00 emax= 0.16824E+01
15 r= -4.269 <ncav>= 33.05 pcav= 0.00807 exc. ch. pot.= 0.26505E+01 w(cav)= 0.28730E+01 ewmin=-0.71474E+00 emax= 0.24716E+03
16 r= -4.027 <ncav>= 32.21 pcav= 0.00786 exc. ch. pot.= 0.27625E+01 w(cav)= 0.28885E+01 ewmin=-0.56793E+00 emax= 0.31089E+03
17 r= -3.785 <ncav>= 35.73 pcav= 0.00872 exc. ch. pot.= 0.27634E+01 w(cav)= 0.28266E+01 ewmin=-0.44871E+00 emax= 0.00000E+00
18 r= -3.542 <ncav>= 44.51 pcav= 0.01087 exc. ch. pot.= 0.26593E+01 w(cav)= 0.26956E+01 ewmin=-0.35489E+00 emax= 0.00000E+00
19 r= -3.300 <ncav>= 57.67 pcav= 0.01408 exc. ch. pot.= 0.25164E+01 w(cav)= 0.25412E+01 ewmin=-0.31642E+00 emax= 0.00000E+00
20 r= -3.058 <ncav>= 75.06 pcav= 0.01833 exc. ch. pot.= 0.23657E+01 w(cav)= 0.23841E+01 ewmin=-0.25498E+00 emax= 0.00000E+00
21 r= -2.816 <ncav>= 88.58 pcav= 0.02163 exc. ch. pot.= 0.22713E+01 w(cav)= 0.22854E+01 ewmin=-0.21145E+00 emax= 0.00000E+00
22 r= -2.574 <ncav>= 85.44 pcav= 0.02086 exc. ch. pot.= 0.22948E+01 w(cav)= 0.23068E+01 ewmin=-0.17135E+00 emax= 0.31627E+03
23 r= -2.331 <ncav>= 64.11 pcav= 0.01565 exc. ch. pot.= 0.24680E+01 w(cav)= 0.24781E+01 ewmin=-0.14491E+00 emax= 0.27688E+03
24 r= -2.089 <ncav>= 43.44 pcav= 0.01061 exc. ch. pot.= 0.27011E+01 w(cav)= 0.27101E+01 ewmin=-0.12432E+00 emax= 0.19580E+03
25 r= -1.847 <ncav>= 33.12 pcav= 0.00808 exc. ch. pot.= 0.28671E+01 w(cav)= 0.28719E+01 ewmin=-0.10222E+00 emax= 0.37692E+03
26 r= -1.605 <ncav>= 27.78 pcav= 0.00678 exc. ch. pot.= 0.29782E+01 w(cav)= 0.29766E+01 ewmin=-0.76876E-01 emax= 0.38292E+03
27 r= -1.363 <ncav>= 24.89 pcav= 0.00608 exc. ch. pot.= 0.30471E+01 w(cav)= 0.30422E+01 ewmin=-0.67297E-01 emax= 0.26771E+03
28 r= -1.120 <ncav>= 22.48 pcav= 0.00549 exc. ch. pot.= 0.31096E+01 w(cav)= 0.31029E+01 ewmin=-0.57946E-01 emax= 0.34981E+03
29 r= -0.878 <ncav>= 19.24 pcav= 0.00470 exc. ch. pot.= 0.32030E+01 w(cav)= 0.31956E+01 ewmin=-0.49680E-01 emax= 0.32206E+03
30 r= -0.636 <ncav>= 17.67 pcav= 0.00431 exc. ch. pot.= 0.32517E+01 w(cav)= 0.32463E+01 ewmin=-0.38588E-01 emax= 0.28831E+03
31 r= -0.394 <ncav>= 17.17 pcav= 0.00419 exc. ch. pot.= 0.32665E+01 w(cav)= 0.32634E+01 ewmin=-0.35104E-01 emax= 0.29035E+03
32 r= -0.152 <ncav>= 15.31 pcav= 0.00374 exc. ch. pot.= 0.33357E+01 w(cav)= 0.33318E+01 ewmin= 0.00000E+00 emax= 0.27637E+03
33 r= 0.090 <ncav>= 11.61 pcav= 0.00283 exc. ch. pot.= 0.35136E+01 w(cav)= 0.34967E+01 ewmin= 0.00000E+00 emax= 0.30497E+03
34 r= 0.333 <ncav>= 9.56 pcav= 0.00233 exc. ch. pot.= 0.36598E+01 w(cav)= 0.36128E+01 ewmin= 0.00000E+00 emax= 0.38031E+03
35 r= 0.575 <ncav>= 8.61 pcav= 0.00210 exc. ch. pot.= 0.37320E+01 w(cav)= 0.36749E+01 ewmin=-0.86405E+00 emax= 0.40155E+03
36 r= 0.817 <ncav>= 8.53 pcav= 0.00208 exc. ch. pot.= 0.37280E+01 w(cav)= 0.36801E+01 ewmin=-0.79571E+00 emax= 0.42588E+03
37 r= 1.059 <ncav>= 9.49 pcav= 0.00232 exc. ch. pot.= 0.36598E+01 w(cav)= 0.36165E+01 ewmin= 0.00000E+00 emax= 0.43400E+03
38 r= 1.301 <ncav>= 10.87 pcav= 0.00265 exc. ch. pot.= 0.35905E+01 w(cav)= 0.35359E+01 ewmin=-0.10617E+01 emax= 0.39017E+03
39 r= 1.544 <ncav>= 14.19 pcav= 0.00346 exc. ch. pot.= 0.34479E+01 w(cav)= 0.33773E+01 ewmin=-0.68794E+00 emax= 0.44994E+03
40 r= 1.786 <ncav>= 18.52 pcav= 0.00452 exc. ch. pot.= 0.32876E+01 w(cav)= 0.32183E+01 ewmin=-0.17250E+01 emax= 0.31847E+03
41 r= 2.028 <ncav>= 23.43 pcav= 0.00572 exc. ch. pot.= 0.31242E+01 w(cav)= 0.30781E+01 ewmin=-0.13619E+01 emax= 0.34864E+03
42 r= 2.270 <ncav>= 31.08 pcav= 0.00759 exc. ch. pot.= 0.29531E+01 w(cav)= 0.29098E+01 ewmin=-0.65542E+00 emax= 0.44162E+03
43 r= 2.512 <ncav>= 43.03 pcav= 0.01050 exc. ch. pot.= 0.27612E+01 w(cav)= 0.27158E+01 ewmin=-0.14633E+01 emax= 0.52611E+03
44 r= 2.755 <ncav>= 60.28 pcav= 0.01472 exc. ch. pot.= 0.25756E+01 w(cav)= 0.25148E+01 ewmin=-0.15269E+01 emax= 0.42747E+03
45 r= 2.997 <ncav>= 76.51 pcav= 0.01868 exc. ch. pot.= 0.24528E+01 w(cav)= 0.23726E+01 ewmin=-0.14192E+01 emax= 0.49682E+03
46 r= 3.239 <ncav>= 87.02 pcav= 0.02125 exc. ch. pot.= 0.23937E+01 w(cav)= 0.22960E+01 ewmin=-0.10449E+01 emax= 0.57294E+03
47 r= 3.481 <ncav>= 91.67 pcav= 0.02238 exc. ch. pot.= 0.23736E+01 w(cav)= 0.22649E+01 ewmin=-0.18085E+01 emax= 0.48921E+03
48 r= 3.723 <ncav>= 92.60 pcav= 0.02261 exc. ch. pot.= 0.23697E+01 w(cav)= 0.22589E+01 ewmin=-0.25888E+01 emax= 0.52628E+03
49 r= 3.965 <ncav>= 91.40 pcav= 0.02232 exc. ch. pot.= 0.23591E+01 w(cav)= 0.22666E+01 ewmin=-0.26701E+01 emax= 0.51373E+03
50 r= 4.208 <ncav>= 91.80 pcav= 0.02241 exc. ch. pot.= 0.23036E+01 w(cav)= 0.22641E+01 ewmin=-0.24110E+01 emax= 0.48398E+03
51 r= 4.450 <ncav>= 92.67 pcav= 0.02262 exc. ch. pot.= 0.22235E+01 w(cav)= 0.22585E+01 ewmin=-0.23030E+01 emax= 0.48506E+03
52 r= 4.692 <ncav>= 87.82 pcav= 0.02144 exc. ch. pot.= 0.22021E+01 w(cav)= 0.22905E+01 ewmin=-0.21036E+01 emax= 0.48950E+03
53 r= 4.934 <ncav>= 80.75 pcav= 0.01972 exc. ch. pot.= 0.22940E+01 w(cav)= 0.23405E+01 ewmin=-0.18892E+01 emax= 0.47323E+03
54 r= 5.176 <ncav>= 69.28 pcav= 0.01691 exc. ch. pot.= 0.25244E+01 w(cav)= 0.24319E+01 ewmin=-0.17259E+01 emax= 0.47965E+03
55 r= 5.419 <ncav>= 57.49 pcav= 0.01404 exc. ch. pot.= 0.28815E+01 w(cav)= 0.25430E+01 ewmin=-0.15851E+01 emax= 0.50378E+03
56 r= 5.661 <ncav>= 54.46 pcav= 0.01329 exc. ch. pot.= 0.33219E+01 w(cav)= 0.25754E+01 ewmin=-0.17391E+01 emax= 0.50570E+03
57 r= 5.903 <ncav>= 50.56 pcav= 0.01234 exc. ch. pot.= 0.36411E+01 w(cav)= 0.26196E+01 ewmin=-0.21432E+01 emax= 0.71478E+03
58 r= 6.145 <ncav>= 41.10 pcav= 0.01004 exc. ch. pot.= 0.37974E+01 w(cav)= 0.27430E+01 ewmin=-0.20502E+01 emax= 0.58390E+03
59 r= 6.387 <ncav>= 34.82 pcav= 0.00850 exc. ch. pot.= 0.36613E+01 w(cav)= 0.28420E+01 ewmin=-0.23837E+01 emax= 0.50816E+03
60 r= 6.630 <ncav>= 33.08 pcav= 0.00808 exc. ch. pot.= 0.34911E+01 w(cav)= 0.28724E+01 ewmin=-0.27147E+01 emax= 0.45969E+03
61 r= 6.872 <ncav>= 31.66 pcav= 0.00773 exc. ch. pot.= 0.34190E+01 w(cav)= 0.28987E+01 ewmin=-0.24309E+01 emax= 0.40011E+03
62 r= 7.114 <ncav>= 32.20 pcav= 0.00786 exc. ch. pot.= 0.33018E+01 w(cav)= 0.28886E+01 ewmin=-0.22441E+01 emax= 0.41107E+03
63 r= 7.356 <ncav>= 32.49 pcav= 0.00793 exc. ch. pot.= 0.31434E+01 w(cav)= 0.28833E+01 ewmin=-0.23622E+01 emax= 0.43463E+03
64 r= 7.598 <ncav>= 26.37 pcav= 0.00644 exc. ch. pot.= 0.29815E+01 w(cav)= 0.30076E+01 ewmin=-0.24332E+01 emax= 0.38410E+03
The overall probability of finding a cavity= 0.00929 excess chemical potential= 0.28277E+01 kcal/mol
In the range X= -7.66 to X= -5.72 the probability of finding a cavity= 0.00192 excess chemical potential= 0.33540E+01 kcal/mol
In the range X= -1.85 to X= 1.30 the probability of finding a cavity= 0.00382 excess chemical potential= 0.33349E+01 kcal/mol
In the range X= 5.42 to X= 7.60 the probability of finding a cavity= 0.00962 excess chemical potential= 0.32956E+01 kcal/mol
Number of y-z gridpoints per slab= 4096
Calculate the chemical potential of Methane in Water
using Widom cavity insertion method
*: -kT ln<exp(-E/kT)> - kT ln(pcav) (kcal/mol); O: p(cav)
+ * +
+ +
+ * +
+ +
0.4033E+01+ * + 0.3600E-01
+ +
+ +
+ +
+ +
0.3827E+01+ + 0.3200E-01
+ * * +
+ +
+ ** +
+ +
0.3622E+01+ * * * * * * + 0.2800E-01
+ * +
+ +
+ * +
+ * +
0.3416E+01+ * * + 0.2400E-01
+ * +
+ * o oo +
+ o o o * * +
+ o * * * o o +
0.3210E+01+ + 0.2000E-01
+ * o +
+ * o * +
+ o * * +
+ * * o +
0.3005E+01+ + 0.1600E-01
+ o * *+
+ * o +
+ o @ +
+ * * o +
0.2799E+01+** o + 0.1200E-01
+ * * * +
+ o o o +
+ * o +
+ * * +
0.2593E+01+ * oo o o oo + 0.8000E-02
+ o o o * oo o +
+ * * o * o+
+ o o o +
+ * o * +
0.2388E+01+o o oo o o * + 0.4000E-02
+ o * o o ** * +
+ o o o o +
+ o o ** o oo o * * +
+ o o * +
0.2182E+01+ o o * + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
-0.766E+01-0.612E+01-0.458E+01-0.304E+01-0.149E+01 0.464E-01 0.159E+01 0.313E+01 0.467E+01 0.621E+01 0.775E+01
Concatenating neighbouring grids
Calculate the chemical potential of Methane in Water
using Widom cavity insertion method
*: -kT ln<exp(-e/kT)> - kT ln(pcav) (kcal/mol); O: p(cav)
+ * +
+ +
+ +
+ +
0.4011E+01+ + 0.3600E-01
+ +
+ +
+ * +
+ +
0.3809E+01+ + 0.3200E-01
+ +
+ * +
+ * +
+ +
0.3607E+01+ * + 0.2800E-01
+ * * +
+ +
+ * +
+ +
0.3405E+01+ + 0.2400E-01
+ +
+ * o * +
+ * * o o +
+ o +
0.3203E+01+ * + 0.2000E-01
+ o +
+ +
+ o +
+ * * *+
0.3001E+01+ o * + 0.1600E-01
+ * +
+ +
+ * o +
+ o +
0.2799E+01+* o + 0.1200E-01
+ +
+ o +
+ * @ +
+ * +
0.2597E+01+ o + 0.8000E-02
+ @ o * o o +
+ o o+
+ o +
+ o * +
0.2395E+01+ o * * + 0.4000E-02
+o o o * +
+ o o o * +
+ o * o +
+ o +
0.2193E+01+ o * + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
-0.754E+01-0.602E+01-0.450E+01-0.299E+01-0.147E+01 0.452E-01 0.156E+01 0.308E+01 0.460E+01 0.611E+01 0.763E+01
Computation stopped. Last configuration analyzed was at MD frame= 995 number of configurations analysed= 199
///// NOTE: 129 solvent configurations had solute molecules outside the simulation cell
Widom method excess chemical potential calculation for ghost molecule 1 ( ) Number of configurations used= 199
1 r= -7.562 <ncav>= 11.40 pcav= 0.00278 exc. ch. pot.= 0.32137E+01 w(cav)= 0.35074E+01 ewmin=-0.23591E+01 emax= 0.34121E+03
2 r= -7.320 <ncav>= 8.89 pcav= 0.00217 exc. ch. pot.= 0.32184E+01 w(cav)= 0.36560E+01 ewmin=-0.23170E+01 emax= 0.37003E+03
3 r= -7.077 <ncav>= 7.49 pcav= 0.00183 exc. ch. pot.= 0.34642E+01 w(cav)= 0.37577E+01 ewmin=-0.23015E+01 emax= 0.33125E+03
4 r= -6.835 <ncav>= 6.40 pcav= 0.00156 exc. ch. pot.= 0.39358E+01 w(cav)= 0.38515E+01 ewmin=-0.19856E+01 emax= 0.33584E+03
5 r= -6.593 <ncav>= 6.45 pcav= 0.00158 exc. ch. pot.= 0.41370E+01 w(cav)= 0.38468E+01 ewmin=-0.18132E+01 emax= 0.39720E+03
6 r= -6.351 <ncav>= 9.18 pcav= 0.00224 exc. ch. pot.= 0.39319E+01 w(cav)= 0.36369E+01 ewmin=-0.16184E+01 emax= 0.29232E+03
7 r= -6.109 <ncav>= 11.36 pcav= 0.00277 exc. ch. pot.= 0.37024E+01 w(cav)= 0.35094E+01 ewmin=-0.15328E+01 emax= 0.34553E+03
8 r= -5.866 <ncav>= 12.60 pcav= 0.00308 exc. ch. pot.= 0.34909E+01 w(cav)= 0.34480E+01 ewmin=-0.15120E+01 emax= 0.34428E+03
9 r= -5.624 <ncav>= 14.29 pcav= 0.00349 exc. ch. pot.= 0.32466E+01 w(cav)= 0.33730E+01 ewmin=-0.13885E+01 emax= 0.30711E+03
10 r= -5.382 <ncav>= 19.37 pcav= 0.00473 exc. ch. pot.= 0.30073E+01 w(cav)= 0.31914E+01 ewmin=-0.12723E+01 emax= 0.24744E+03
11 r= -5.140 <ncav>= 23.64 pcav= 0.00577 exc. ch. pot.= 0.28829E+01 w(cav)= 0.30727E+01 ewmin=-0.11848E+01 emax= 0.17195E+03
12 r= -4.898 <ncav>= 24.81 pcav= 0.00606 exc. ch. pot.= 0.27908E+01 w(cav)= 0.30440E+01 ewmin=-0.10942E+01 emax= 0.75668E+02
13 r= -4.656 <ncav>= 27.45 pcav= 0.00670 exc. ch. pot.= 0.26895E+01 w(cav)= 0.29836E+01 ewmin=-0.10548E+01 emax= 0.17140E+02
14 r= -4.413 <ncav>= 29.06 pcav= 0.00709 exc. ch. pot.= 0.26766E+01 w(cav)= 0.29498E+01 ewmin=-0.89818E+00 emax= 0.28459E+01
15 r= -4.171 <ncav>= 26.65 pcav= 0.00651 exc. ch. pot.= 0.28015E+01 w(cav)= 0.30014E+01 ewmin=-0.71645E+00 emax= 0.24716E+03
16 r= -3.929 <ncav>= 24.51 pcav= 0.00598 exc. ch. pot.= 0.29242E+01 w(cav)= 0.30512E+01 ewmin=-0.63432E+00 emax= 0.31089E+03
17 r= -3.687 <ncav>= 24.92 pcav= 0.00609 exc. ch. pot.= 0.29627E+01 w(cav)= 0.30412E+01 ewmin=-0.58234E+00 emax= 0.00000E+00
18 r= -3.445 <ncav>= 30.24 pcav= 0.00738 exc. ch. pot.= 0.28718E+01 w(cav)= 0.29260E+01 ewmin=-0.45970E+00 emax= 0.00000E+00
19 r= -3.202 <ncav>= 40.57 pcav= 0.00990 exc. ch. pot.= 0.27095E+01 w(cav)= 0.27509E+01 ewmin=-0.36917E+00 emax= 0.00000E+00
20 r= -2.960 <ncav>= 56.35 pcav= 0.01376 exc. ch. pot.= 0.25222E+01 w(cav)= 0.25550E+01 ewmin=-0.29915E+00 emax= 0.00000E+00
21 r= -2.718 <ncav>= 75.29 pcav= 0.01838 exc. ch. pot.= 0.23553E+01 w(cav)= 0.23822E+01 ewmin=-0.23718E+00 emax= 0.00000E+00
22 r= -2.476 <ncav>= 82.46 pcav= 0.02013 exc. ch. pot.= 0.23062E+01 w(cav)= 0.23280E+01 ewmin=-0.19343E+00 emax= 0.31627E+03
23 r= -2.234 <ncav>= 68.80 pcav= 0.01680 exc. ch. pot.= 0.24168E+01 w(cav)= 0.24360E+01 ewmin=-0.15765E+00 emax= 0.27688E+03
24 r= -1.991 <ncav>= 49.44 pcav= 0.01207 exc. ch. pot.= 0.26162E+01 w(cav)= 0.26329E+01 ewmin=-0.13105E+00 emax= 0.19580E+03
25 r= -1.749 <ncav>= 35.74 pcav= 0.00873 exc. ch. pot.= 0.28158E+01 w(cav)= 0.28264E+01 ewmin=-0.10691E+00 emax= 0.37692E+03
26 r= -1.507 <ncav>= 26.31 pcav= 0.00642 exc. ch. pot.= 0.30054E+01 w(cav)= 0.30089E+01 ewmin=-0.87436E-01 emax= 0.38292E+03
27 r= -1.265 <ncav>= 19.97 pcav= 0.00488 exc. ch. pot.= 0.31741E+01 w(cav)= 0.31732E+01 ewmin=-0.75152E-01 emax= 0.26771E+03
28 r= -1.023 <ncav>= 15.82 pcav= 0.00386 exc. ch. pot.= 0.33151E+01 w(cav)= 0.33123E+01 ewmin=-0.59305E-01 emax= 0.34981E+03
29 r= -0.781 <ncav>= 13.12 pcav= 0.00320 exc. ch. pot.= 0.34268E+01 w(cav)= 0.34236E+01 ewmin=-0.53272E-01 emax= 0.32206E+03
30 r= -0.538 <ncav>= 12.25 pcav= 0.00299 exc. ch. pot.= 0.34668E+01 w(cav)= 0.34646E+01 ewmin=-0.38649E-01 emax= 0.28831E+03
31 r= -0.296 <ncav>= 12.07 pcav= 0.00295 exc. ch. pot.= 0.34753E+01 w(cav)= 0.34734E+01 ewmin=-0.35104E-01 emax= 0.29035E+03
32 r= -0.054 <ncav>= 11.24 pcav= 0.00275 exc. ch. pot.= 0.35188E+01 w(cav)= 0.35158E+01 ewmin= 0.00000E+00 emax= 0.42632E+03
33 r= 0.188 <ncav>= 9.90 pcav= 0.00242 exc. ch. pot.= 0.36188E+01 w(cav)= 0.35915E+01 ewmin=-0.49701E+00 emax= 0.38747E+03
34 r= 0.430 <ncav>= 9.47 pcav= 0.00231 exc. ch. pot.= 0.36900E+01 w(cav)= 0.36183E+01 ewmin=-0.30245E+01 emax= 0.48276E+03
35 r= 0.673 <ncav>= 9.26 pcav= 0.00226 exc. ch. pot.= 0.37418E+01 w(cav)= 0.36316E+01 ewmin=-0.30081E+01 emax= 0.40155E+03
36 r= 0.915 <ncav>= 9.03 pcav= 0.00220 exc. ch. pot.= 0.37965E+01 w(cav)= 0.36468E+01 ewmin=-0.26204E+01 emax= 0.57029E+03
37 r= 1.157 <ncav>= 8.92 pcav= 0.00218 exc. ch. pot.= 0.38165E+01 w(cav)= 0.36540E+01 ewmin=-0.17102E+01 emax= 0.44945E+03
38 r= 1.399 <ncav>= 8.23 pcav= 0.00201 exc. ch. pot.= 0.38178E+01 w(cav)= 0.37017E+01 ewmin=-0.10617E+01 emax= 0.54523E+03
39 r= 1.641 <ncav>= 8.84 pcav= 0.00216 exc. ch. pot.= 0.37526E+01 w(cav)= 0.36589E+01 ewmin=-0.68794E+00 emax= 0.44994E+03
40 r= 1.884 <ncav>= 10.92 pcav= 0.00267 exc. ch. pot.= 0.36215E+01 w(cav)= 0.35332E+01 ewmin=-0.17250E+01 emax= 0.43144E+03
41 r= 2.126 <ncav>= 13.57 pcav= 0.00331 exc. ch. pot.= 0.34739E+01 w(cav)= 0.34039E+01 ewmin=-0.13619E+01 emax= 0.59938E+03
42 r= 2.368 <ncav>= 17.94 pcav= 0.00438 exc. ch. pot.= 0.33043E+01 w(cav)= 0.32373E+01 ewmin=-0.65542E+00 emax= 0.44524E+03
43 r= 2.610 <ncav>= 24.75 pcav= 0.00604 exc. ch. pot.= 0.31201E+01 w(cav)= 0.30453E+01 ewmin=-0.14633E+01 emax= 0.52611E+03
44 r= 2.852 <ncav>= 35.65 pcav= 0.00870 exc. ch. pot.= 0.29287E+01 w(cav)= 0.28279E+01 ewmin=-0.17236E+01 emax= 0.59352E+03
45 r= 3.094 <ncav>= 48.38 pcav= 0.01181 exc. ch. pot.= 0.27915E+01 w(cav)= 0.26458E+01 ewmin=-0.17946E+01 emax= 0.49682E+03
46 r= 3.337 <ncav>= 60.20 pcav= 0.01470 exc. ch. pot.= 0.27180E+01 w(cav)= 0.25156E+01 ewmin=-0.15779E+01 emax= 0.57294E+03
47 r= 3.579 <ncav>= 73.06 pcav= 0.01784 exc. ch. pot.= 0.26457E+01 w(cav)= 0.24002E+01 ewmin=-0.18085E+01 emax= 0.60691E+03
48 r= 3.821 <ncav>= 83.56 pcav= 0.02040 exc. ch. pot.= 0.25540E+01 w(cav)= 0.23201E+01 ewmin=-0.25888E+01 emax= 0.53452E+03
49 r= 4.063 <ncav>= 87.85 pcav= 0.02145 exc. ch. pot.= 0.24671E+01 w(cav)= 0.22903E+01 ewmin=-0.26701E+01 emax= 0.51373E+03
50 r= 4.305 <ncav>= 91.31 pcav= 0.02229 exc. ch. pot.= 0.23487E+01 w(cav)= 0.22673E+01 ewmin=-0.27405E+01 emax= 0.48398E+03
51 r= 4.548 <ncav>= 100.10 pcav= 0.02444 exc. ch. pot.= 0.21897E+01 w(cav)= 0.22125E+01 ewmin=-0.29184E+01 emax= 0.48506E+03
52 r= 4.790 <ncav>= 110.24 pcav= 0.02691 exc. ch. pot.= 0.20376E+01 w(cav)= 0.21550E+01 ewmin=-0.27152E+01 emax= 0.48950E+03
53 r= 5.032 <ncav>= 111.78 pcav= 0.02729 exc. ch. pot.= 0.19905E+01 w(cav)= 0.21467E+01 ewmin=-0.24770E+01 emax= 0.49234E+03
54 r= 5.274 <ncav>= 101.60 pcav= 0.02480 exc. ch. pot.= 0.20383E+01 w(cav)= 0.22036E+01 ewmin=-0.24244E+01 emax= 0.51013E+03
55 r= 5.516 <ncav>= 88.50 pcav= 0.02161 exc. ch. pot.= 0.21315E+01 w(cav)= 0.22859E+01 ewmin=-0.24171E+01 emax= 0.50378E+03
56 r= 5.759 <ncav>= 77.74 pcav= 0.01898 exc. ch. pot.= 0.23220E+01 w(cav)= 0.23631E+01 ewmin=-0.22409E+01 emax= 0.50570E+03
57 r= 6.001 <ncav>= 67.17 pcav= 0.01640 exc. ch. pot.= 0.25720E+01 w(cav)= 0.24503E+01 ewmin=-0.21610E+01 emax= 0.71478E+03
58 r= 6.243 <ncav>= 52.88 pcav= 0.01291 exc. ch. pot.= 0.28332E+01 w(cav)= 0.25928E+01 ewmin=-0.20502E+01 emax= 0.58390E+03
59 r= 6.485 <ncav>= 38.84 pcav= 0.00948 exc. ch. pot.= 0.31124E+01 w(cav)= 0.27768E+01 ewmin=-0.23837E+01 emax= 0.50816E+03
60 r= 6.727 <ncav>= 29.56 pcav= 0.00722 exc. ch. pot.= 0.33578E+01 w(cav)= 0.29395E+01 ewmin=-0.27147E+01 emax= 0.45969E+03
61 r= 6.969 <ncav>= 24.09 pcav= 0.00588 exc. ch. pot.= 0.35318E+01 w(cav)= 0.30616E+01 ewmin=-0.24309E+01 emax= 0.42117E+03
62 r= 7.212 <ncav>= 21.66 pcav= 0.00529 exc. ch. pot.= 0.35675E+01 w(cav)= 0.31250E+01 ewmin=-0.22441E+01 emax= 0.45244E+03
63 r= 7.454 <ncav>= 20.08 pcav= 0.00490 exc. ch. pot.= 0.34929E+01 w(cav)= 0.31700E+01 ewmin=-0.23622E+01 emax= 0.43463E+03
64 r= 7.696 <ncav>= 15.80 pcav= 0.00386 exc. ch. pot.= 0.33715E+01 w(cav)= 0.33128E+01 ewmin=-0.24332E+01 emax= 0.38410E+03
The overall probability of finding a cavity= 0.00881 excess chemical potential= 0.28183E+01 kcal/mol
In the range X= -7.56 to X= -5.62 the probability of finding a cavity= 0.00239 excess chemical potential= 0.35101E+01 kcal/mol
In the range X= -1.75 to X= 1.40 the probability of finding a cavity= 0.00311 excess chemical potential= 0.34740E+01 kcal/mol
In the range X= 5.52 to X= 7.70 the probability of finding a cavity= 0.01065 excess chemical potential= 0.28024E+01 kcal/mol
Number of y-z gridpoints per slab= 4096
Calculate the chemical potential of Methane in Water
using Widom cavity insertion method
*: -kT ln<exp(-E/kT)> - kT ln(pcav) (kcal/mol); O: p(cav)
+ * +
+ +
+ +
+ +
0.3960E+01+ + 0.3600E-01
+ * * +
+ +
+ +
+ * * * +
0.3739E+01+ * * + 0.3200E-01
+ * +
+ * +
+ * * +
+ * +
0.3518E+01+ * * + 0.2800E-01
+ * * * o * +
+ * * o +
+ * +
+ o * *+
0.3296E+01+ * * o + 0.2400E-01
+ +
+** * +
+ * o o +
+ * o +
0.3075E+01+ o o * + 0.2000E-01
+ +
+ * * o +
+ * o o +
+ * * +
0.2854E+01+ * * o o + 0.1600E-01
+ * * +
+ * * *o +
+ o +
+ * * * o +
0.2633E+01+ * o * + 0.1200E-01
+ * o +
+ * * +
+ o* +
+ * o +
0.2411E+01+ * o o + 0.8000E-02
+ o o +
+ o o o * o * +
+ o o o o * o * o +
+ o o o +
0.2190E+01+ o o + 0.4000E-02
+ o o o o * o+
+o o o o oo o o * +
+ o o o o oo o oo +
+ o o * * +
0.1969E+01+ * + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
-0.756E+01-0.602E+01-0.448E+01-0.294E+01-0.140E+01 0.144E+00 0.169E+01 0.323E+01 0.477E+01 0.631E+01 0.785E+01
Concatenating neighbouring grids
Calculate the chemical potential of Methane in Water
using Widom cavity insertion method
*: -kT ln<exp(-e/kT)> - kT ln(pcav) (kcal/mol); O: p(cav)
+ +
+ * +
+ +
+ +
0.3860E+01+ + 0.3600E-01
+ +
+ * +
+ * +
+ +
0.3652E+01+ * * * + 0.3200E-01
+ +
+ * +
+ * +
+ * +
0.3445E+01+ * + 0.2800E-01
+ *+
+ * +
+ o o +
+ +
0.3238E+01+ * + 0.2400E-01
+* * +
+ +
+ * o +
+ +
0.3030E+01+ o + 0.2000E-01
+ o * +
+ o +
+ * +
+ * +
0.2823E+01+ * * + 0.1600E-01
+ +
+ o * o +
+ +
+ * o * +
0.2616E+01+ + 0.1200E-01
+ @ * +
+ +
+ * +
+ +
0.2408E+01+ o + 0.8000E-02
+ o o * +
+ o o * +
+ o o +
+ o +
0.2201E+01+ o o * o+ 0.4000E-02
+ o +
+o o o o o +
+ o o o o o * +
+ +
0.1994E+01+ * + 0.0000E+00
+---------+---------+---------+---------+---------+---------+---------+---------+---------+---------+
-0.744E+01-0.592E+01-0.441E+01-0.289E+01-0.137E+01 0.143E+00 0.166E+01 0.318E+01 0.469E+01 0.621E+01 0.773E+01
+++++ Run number is incremented to 2
Number of frames in the history file= 0 number of records= 2994
+++++ Closing unit 11
+++++ UNFORMATTED file methane.2.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ UNFORMATTED file methane.2.hst as unit 10, Mode=NEW, type= 3 has been opened
+++++ Closing unit 12
+++++ UNFORMATTED file methane.2.pxc as unit 12, Mode=NEW, type= 6 has been opened
Date: Tue May 25 14:31:54 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 0 seconds
MMC> Input line 27 : STOP
Default key set: SLFT
>>>>> OVERRIDE: no MC was run, self test canceled
Date: Tue May 25 14:31:54 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
CPU time: 0 days, 0 hours, 1 minutes, 0 seconds
+++++ Closing and deleting unit 11 (file was empty)
+++++ Closing and deleting unit 10 (file was empty)
+++++ Closing and deleting unit 12 (file was empty)
>>>>> at least 2 OVERRIDE messages were issued
Normal termination at nMC= 996