!IV.2. Ethanol in ethanol (neat liquid).

!This input runs a MC simulation in liquid ethanol. One ethanol molecule
!is considered the 'solute'

FILE etnl
PRNT ECHO       ! Echo formatted input
TITL Ethanol
HRDW SCLR       ! Scalar machine
SVVC SPCC 10.0  ! Solvent-solvent cutoff
SUVC SPGC 10.0  ! Solute-solvent cutoff
PBCN RECT 26.0
! Unit cell is a cube with 26 Å egdes
NSLV 181     ! One solute and 181 solvents
TEMP 298.0   ! Simulation temperature: 298 K
MOVE SHCY
! Molecules are selected by the shuffled cyclic scheme
STEP  0.50 30.0   0.50  30.0 40
! Solute and solvent stepsize params
SUPT AM94        ! AMBER solute
SVPT GENL AM94 ! General solvent, AMBER library
SAMP METC        ! Metroplis sampling
SLVA 9      ! Read 9 solvent atoms
   18    3.108016  0.653187 -8.526237 -0.198000
   22    2.814817 -0.348721 -8.761003  0.066000
   22    2.517394  1.015322 -7.710808  0.066000
   22    2.956134  1.278341 -9.381230  0.066000
   18    4.596542  0.674197 -8.131964  0.131000
   22    4.748424  0.049042 -7.276970  0.066000
   22    5.187164  0.312062 -8.947392  0.066000
   36    4.988388  2.013194 -7.818209 -0.566000
   23    5.982338  2.026292 -7.548412  0.303000
SLTA  SMPL MMC READ 9   !read 9 solute atoms
   18    3.108016  0.653187 -8.526237 -0.198000    1
   22    2.814817 -0.348721 -8.761003  0.066000    1
   22    2.517394  1.015322 -7.710808  0.066000    1
   22    2.956134  1.278341 -9.381230  0.066000    1
   18    4.596542  0.674197 -8.131964  0.131000    1
   22    4.748424  0.049042 -7.276970  0.066000    1
   22    5.187164  0.312062 -8.947392  0.066000    1
   36    4.988388  2.013194 -7.818209 -0.566000    1
   23    5.982338  2.026292 -7.548412  0.303000    1
DSTC NONE ! No distribution function calc.
CNFG READ ASCI NOFX
! Read initial coordinates in ASCII from etnl.crd
RUNS 1000000 10000 500000 100000 10000
!Run 1M steps
RUNS 1000000 10000 500000 100000 10000
!The second run will start at the end of the first.
STOP

!Files needed for run:
!etnl.crd: initial configuration.
!Files created by the run:

!    * etnl.ckp: checkpoint file after the first run ;
!    * etnl.2.ckp: checkpoint file after the second run;
!    * etnl.2.crd: final configuration after the first run;
!    * etnl.3.crd: final configuration after the second run.