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.12. Conformation filtering
MMC> Input line 2 :
MMC> Input line 3 : !This example shows the elimination of waters that are not internal to
MMC> Input line 4 : !the solute according to their circular variance. The filtering is done
MMC> Input line 5 : !on a CHARMM CRD file.
MMC> Input line 6 :
MMC> Input line 7 : FILE scednas
MMC> Input line 8 : PRNT ECHO
MMC> Input line 9 : SVVC SPCC 12.00
Real number read: 12.000000
Real default set to 0.000000
Real default set to 0.000000
MMC> Input line 10 : SUVC SPGC 20.0
Real number read: 20.000000
MMC> Input line 11 : PBCN RECT 99.00 99.00 99.00 ! Large box
Real number read: 99.000000
Real number read: 99.000000
Real number read: 99.000000
MMC> Input line 12 : NSLV 16426
Integer number read: 16426
Integer default set to 0
MMC> Input line 13 : SVPT TIP3 TIP3 ! Solvent-solvent potential is TIP3
MMC> Input line 14 : SUPT ATNO ! No potential information
Default key set: CLMG
MMC> Input line 15 : BRKB 32 ~
Integer number read: 32
Input continuation line : 92 97 92 99 231 236 231 238 292 297 292 299 ~
Integer number read: 92
Integer number read: 97
Integer number read: 92
Integer number read: 99
Integer number read: 231
Integer number read: 236
Integer number read: 231
Integer number read: 238
Integer number read: 292
Integer number read: 297
Integer number read: 292
Integer number read: 299
Input continuation line : 323 328 323 330 404 409 404 411 593 3691 856 861 ~
Integer number read: 323
Integer number read: 328
Integer number read: 323
Integer number read: 330
Integer number read: 404
Integer number read: 409
Integer number read: 404
Integer number read: 411
Integer number read: 593
Integer number read: 3691
Integer number read: 856
Integer number read: 861
Input continuation line : 856 863 1149 1154 1149 1156 1784 1789 1784 1791 1825 1830 ~
Integer number read: 856
Integer number read: 863
Integer number read: 1149
Integer number read: 1154
Integer number read: 1149
Integer number read: 1156
Integer number read: 1784
Integer number read: 1789
Integer number read: 1784
Integer number read: 1791
Integer number read: 1825
Integer number read: 1830
Input continuation line : 1825 1832 1882 2138 2030 2035 2030 2037 2090 2095 2090 2097 ~
Integer number read: 1825
Integer number read: 1832
Integer number read: 1882
Integer number read: 2138
Integer number read: 2030
Integer number read: 2035
Integer number read: 2030
Integer number read: 2037
Integer number read: 2090
Integer number read: 2095
Integer number read: 2090
Integer number read: 2097
Input continuation line : 2299 2304 2299 2306 2318 2323 2318 2325 2467 2472 2467 2474 ~
Integer number read: 2299
Integer number read: 2304
Integer number read: 2299
Integer number read: 2306
Integer number read: 2318
Integer number read: 2323
Integer number read: 2318
Integer number read: 2325
Integer number read: 2467
Integer number read: 2472
Integer number read: 2467
Integer number read: 2474
Input continuation line : 2792 2797 2792 2799
Integer number read: 2792
Integer number read: 2797
Integer number read: 2792
Integer number read: 2799
MMC> Input line 16 : !Break spurious bonds that would confuse the routine establishing
MMC> Input line 17 : !the molecular connectivities
MMC> Input line 18 : !Alternative: MOLD 1 3697
MMC> Input line 19 : SLTA SMPL CRD FILE 3697
Integer number read: 3697
Integer default set to 0
Integer default set to 0
Integer default set to 3697
Integer default set to 1
+++++ FORMATTED file scednas.CRD as unit 10, Mode=OLD, type=18 has been opened
----- WARNING: file scednas.CRD contains more than 3697 records - first extra record:
3698 227 TIP3 OH2 0.88181 -4.83048 -10.95549 BSOL 1 22.35000
Breaking bond between atoms 92 (LEU HG ) and 97 (LEU CD2 ) distance= 0.444 A
----- WARNING: can not break bond between atoms 92 and 99: bond does not exist
----- WARNING: can not break bond between atoms 231 and 238: bond does not exist
----- WARNING: can not break bond between atoms 292 and 299: bond does not exist
----- WARNING: can not break bond between atoms 323 and 330: bond does not exist
----- WARNING: can not break bond between atoms 404 and 411: bond does not exist
Breaking bond between atoms 856 (LEU HG ) and 861 (LEU CD2 ) distance= 0.440 A
----- WARNING: can not break bond between atoms 856 and 863: bond does not exist
----- WARNING: can not break bond between atoms 1149 and 1156: bond does not exist
----- WARNING: can not break bond between atoms 1784 and 1791: bond does not exist
----- WARNING: can not break bond between atoms 1825 and 1832: bond does not exist
Breaking bond between atoms 2030 (LEU HG ) and 2035 (LEU CD2 ) distance= 0.410 A
----- WARNING: can not break bond between atoms 2030 and 2037: bond does not exist
----- WARNING: can not break bond between atoms 2090 and 2097: bond does not exist
----- WARNING: can not break bond between atoms 2299 and 2306: bond does not exist
----- WARNING: can not break bond between atoms 2318 and 2325: bond does not exist
----- WARNING: can not break bond between atoms 2467 and 2474: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
----- WARNING: can not break bond between atoms 2792 and 2799: bond does not exist
===== STRONG WARNING: atom 231 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 230 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 236 (LEU CD2 ) Distance= 0.407 Threshold= 1.447
----- WARNING: atom 236 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 230 (LEU CG ) Distance= 1.494 Threshold= 1.650 Atom 231 (LEU HG ) Distance= 0.407 Threshold= 1.447
Atom 237 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 238 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 239 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
===== STRONG WARNING: atom 292 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 291 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 297 (LEU CD2 ) Distance= 0.419 Threshold= 1.447
----- WARNING: atom 297 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 291 (LEU CG ) Distance= 1.523 Threshold= 1.650 Atom 292 (LEU HG ) Distance= 0.419 Threshold= 1.447
Atom 298 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 299 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 300 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
===== STRONG WARNING: atom 323 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 322 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 328 (LEU CD2 ) Distance= 0.435 Threshold= 1.447
----- WARNING: atom 328 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 322 (LEU CG ) Distance= 1.524 Threshold= 1.650 Atom 323 (LEU HG ) Distance= 0.435 Threshold= 1.447
Atom 329 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 330 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 331 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 404 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 403 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 409 (LEU CD2 ) Distance= 0.410 Threshold= 1.447
----- WARNING: atom 409 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 403 (LEU CG ) Distance= 1.516 Threshold= 1.650 Atom 404 (LEU HG ) Distance= 0.410 Threshold= 1.447
Atom 410 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 411 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 412 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1149 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1148 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 1154 (LEU CD2 ) Distance= 0.424 Threshold= 1.447
----- WARNING: atom 1154 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 1148 (LEU CG ) Distance= 1.525 Threshold= 1.650 Atom 1149 (LEU HG ) Distance= 0.424 Threshold= 1.447
Atom 1155 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 1156 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 1157 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1784 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1783 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 1789 (LEU CD2 ) Distance= 0.413 Threshold= 1.447
----- WARNING: atom 1789 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 1783 (LEU CG ) Distance= 1.515 Threshold= 1.650 Atom 1784 (LEU HG ) Distance= 0.413 Threshold= 1.447
Atom 1790 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 1791 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 1792 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
===== STRONG WARNING: atom 1825 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 1824 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 1830 (LEU CD2 ) Distance= 0.436 Threshold= 1.447
----- WARNING: atom 1830 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 1824 (LEU CG ) Distance= 1.535 Threshold= 1.650 Atom 1825 (LEU HG ) Distance= 0.436 Threshold= 1.447
Atom 1831 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 1832 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 1833 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2090 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2089 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 2095 (LEU CD2 ) Distance= 0.441 Threshold= 1.447
----- WARNING: atom 2095 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 2089 (LEU CG ) Distance= 1.534 Threshold= 1.650 Atom 2090 (LEU HG ) Distance= 0.441 Threshold= 1.447
Atom 2096 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 2097 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 2098 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2299 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2298 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 2304 (LEU CD2 ) Distance= 0.414 Threshold= 1.447
----- WARNING: atom 2304 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 2298 (LEU CG ) Distance= 1.522 Threshold= 1.650 Atom 2299 (LEU HG ) Distance= 0.414 Threshold= 1.447
Atom 2305 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 2306 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 2307 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2318 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2317 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 2323 (LEU CD2 ) Distance= 0.420 Threshold= 1.447
----- WARNING: atom 2323 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 2317 (LEU CG ) Distance= 1.524 Threshold= 1.650 Atom 2318 (LEU HG ) Distance= 0.420 Threshold= 1.447
Atom 2324 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 2325 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 2326 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2467 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2466 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 2472 (LEU CD2 ) Distance= 0.421 Threshold= 1.447
----- WARNING: atom 2472 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 2466 (LEU CG ) Distance= 1.526 Threshold= 1.650 Atom 2467 (LEU HG ) Distance= 0.421 Threshold= 1.447
Atom 2473 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 2474 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 2475 (LEU HD23) Distance= 1.111 Threshold= 1.447 Atom
===== STRONG WARNING: atom 2792 (LEU HG ) is a hydrogen with 2 neighbours:
Atom 2791 (LEU CG ) Distance= 1.117 Threshold= 1.447 Atom 2797 (LEU CD2 ) Distance= 0.434 Threshold= 1.447
----- WARNING: atom 2797 (LEU CD2 ), atomic no= 6 has 5 neighbours:
Atom 2791 (LEU CG ) Distance= 1.527 Threshold= 1.650 Atom 2792 (LEU HG ) Distance= 0.434 Threshold= 1.447
Atom 2798 (LEU HD21) Distance= 1.112 Threshold= 1.447 Atom 2799 (LEU HD22) Distance= 1.109 Threshold= 1.447
Atom 2800 (LEU HD23) Distance= 1.112 Threshold= 1.447 Atom
----- WARNING: atom 3676 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3677 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3678 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3679 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3680 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3681 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3682 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3683 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3684 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3685 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3686 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3687 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3688 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3689 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3690 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3691 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3692 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3693 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3694 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3695 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3696 (SOD SOD ), atomic no= 16 has 0 neighbours:
----- WARNING: atom 3697 (SOD SOD ), atomic no= 16 has 0 neighbours:
To eliminate warnings, try using either BRKB 12 ~
231 236 292 297 323 328 404 409 1149 1154 1784 1789 ~
1825 1830 2090 2095 2299 2304 2318 2323 2467 2472 2792 2797 ~
or change the built-in bond threshold values with the key MODA
----- WARNING short bond between atoms 231 (LEU HG ) and 236 (LEU CD2 ) r= 0.41 A
----- WARNING short bond between atoms 236 (LEU CD2 ) and 231 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 292 (LEU HG ) and 297 (LEU CD2 ) r= 0.42 A
----- WARNING short bond between atoms 297 (LEU CD2 ) and 292 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 323 (LEU HG ) and 328 (LEU CD2 ) r= 0.43 A
----- WARNING short bond between atoms 328 (LEU CD2 ) and 323 (LEU HG ) r= 0.43 A
----- WARNING short bond between atoms 404 (LEU HG ) and 409 (LEU CD2 ) r= 0.41 A
----- WARNING short bond between atoms 409 (LEU CD2 ) and 404 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 1149 (LEU HG ) and 1154 (LEU CD2 ) r= 0.42 A
----- WARNING short bond between atoms 1154 (LEU CD2 ) and 1149 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 1784 (LEU HG ) and 1789 (LEU CD2 ) r= 0.41 A
----- WARNING short bond between atoms 1789 (LEU CD2 ) and 1784 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 1825 (LEU HG ) and 1830 (LEU CD2 ) r= 0.44 A
----- WARNING short bond between atoms 1830 (LEU CD2 ) and 1825 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 2090 (LEU HG ) and 2095 (LEU CD2 ) r= 0.44 A
----- WARNING short bond between atoms 2095 (LEU CD2 ) and 2090 (LEU HG ) r= 0.44 A
----- WARNING short bond between atoms 2299 (LEU HG ) and 2304 (LEU CD2 ) r= 0.41 A
----- WARNING short bond between atoms 2304 (LEU CD2 ) and 2299 (LEU HG ) r= 0.41 A
----- WARNING short bond between atoms 2318 (LEU HG ) and 2323 (LEU CD2 ) r= 0.42 A
----- WARNING short bond between atoms 2323 (LEU CD2 ) and 2318 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 2467 (LEU HG ) and 2472 (LEU CD2 ) r= 0.42 A
----- WARNING short bond between atoms 2472 (LEU CD2 ) and 2467 (LEU HG ) r= 0.42 A
----- WARNING short bond between atoms 2792 (LEU HG ) and 2797 (LEU CD2 ) r= 0.43 A
----- WARNING short bond between atoms 2797 (LEU CD2 ) and 2792 (LEU HG ) r= 0.43 A
+++++ Closing unit 10
MMC> Input line 20 : CNFG READ CHRM NOFX
Integer default set to 0
+++++ FORMATTED file scednas.CRD as unit 10, Mode=OLD, type=18 has been opened
Configuration read from file scednas.CRD with 16426 solvent molecules
MMC> Input line 21 : FILT SOLV CONF CHRM CRCV RSIG 6.0 0.5 11
+++++ UNFORMATTED file scednas_99.ckp as unit 11, Mode=NEW, type=26 has been opened
>>>>> OVERRIDE: solute radius source is set to VdW since no potential information was read
Real number read: 6.000000
Real number read: 0.500000
Integer number read: 11
Integer default set to 3697
Integer default set to 10
Keeping only solvents with circular variance > 0.500 (inside )
Only solute atoms 11 - 3697 will be used for circular variance calculation (instead of all 3697)
Solute atom radii are based on standard Van der Waals radii
Nmc= 0 All solvents circular variance mean= 0.01482 range: [-0.00000, 0.96860]
Nmc= 0 Filtered set circular variance mean= 0.61528 range: [ 0.50154, 0.96860] number of solvents left= 37
After filtering, the configuration at Nmc= 0 contains 38 molecules, 3808 atoms, including 3697 solute atoms
----- WARNING: without the CSEG key, only one-character segment ids will be written
+++++ FORMATTED file scednas_11.CRD as unit 12, Mode=OLD, type=18 has been opened
+++++ CHRM configuration written on file scednas_11.CRD at Nmc= 0
File contains 3808 atoms, 1 solute molecule(s) and 37 solvents
Data after the coordinates: partial charge
+++++ Closing unit 12
+++++ Closing and deleting unit 11
MMC> Input line 22 : CNFG READ CHRM NOFX
+++++ Closing unit 10
///// NOTE: Configuration file scednas.CRD was already open - it had to be closed
Integer default set to 0
+++++ FORMATTED file scednas.CRD as unit 10, Mode=OLD, type=18 has been opened
Configuration read from file scednas.CRD with 16426 solvent molecules
MMC> Input line 23 : FILT SOLV CONF CHRM CRCV RSIG 6.0 0.4 12
+++++ UNFORMATTED file scednas_99.ckp as unit 11, Mode=NEW, type=26 has been opened
>>>>> OVERRIDE: solute radius source is set to VdW since no potential information was read
Real number read: 6.000000
Real number read: 0.400000
Integer number read: 12
Integer default set to 3697
Integer default set to 10
Keeping only solvents with circular variance > 0.400 (inside )
Only solute atoms 12 - 3697 will be used for circular variance calculation (instead of all 3697)
Solute atom radii are based on standard Van der Waals radii
Nmc= 0 All solvents circular variance mean= 0.01482 range: [-0.00000, 0.96860]
Nmc= 0 Filtered set circular variance mean= 0.51622 range: [ 0.40099, 0.96860] number of solvents left= 89
After filtering, the configuration at Nmc= 0 contains 90 molecules, 3964 atoms, including 3697 solute atoms
+++++ FORMATTED file scednas_11.CRD as unit 12, Mode=OLD, type=18 has been opened
+++++ CHRM configuration written on file scednas_11.CRD at Nmc= 0
File contains 3964 atoms, 1 solute molecule(s) and 89 solvents
Data after the coordinates: partial charge
+++++ Closing unit 12
+++++ Closing and deleting unit 11
MMC> Input line 24 : STOP
Default key set: SLFT
>>>>> OVERRIDE: no MC was run, self test canceled
Date: Tue May 25 14:29:48 2021
Unix hostname: lh06c14
Unix directory: /hpc/users/mezeim01/mmc/examples
+++++ Closing unit 10
----- at least 66 WARNING messages were issued
>>>>> at least 4 OVERRIDE messages were issued
===== at least 12 STRONG WARNING messages were issued
Normal termination at nMC= 0