!IV.4. Constant pressure ensemble run

!This input runs MC simulation in the isothermal-isobaric ensemble. The
!solute is the protein a Na+ - DMP- ion pair.

FILE nadmp
TITL run 2 slt molecs in water, only moves
TITL NA+DMP-: KOLLMAN-STRAATSMA(NA+)
HRDW VC32          ! 32-bit vector
SVVC SPCC 7.75     ! Solvent cutoff
SUVC MIGC 0.0      ! MI on the solute
PBCN RECT 32.031  21.354 21.354
TEMP 298
NSLV 484
STEP  0.10   00.0   0.55    40.0 05
SVPT TIP3 TIP3
SUPT AM94
SAMP FBSC 0.5  ! Scaled force-biased sampling
    2
 4.00   0.2   7.0     1.0
PMOD AM94 1   ! Potential library modification
   49   46
   11  1.59955E+00     0.478833E-01
SLTA  SMPL MMC READ 8
   49     2.70000   0.0       0.00000   1.00000    1
   38     0.0       0.0       0.0       0.91200    4
   35     0.74000   0.0       1.28171  -0.65500    4
   35     0.74000   0.0      -1.28171  -0.65500    4
   37    -0.99164  -1.25560   0.00000  -0.41000    4
   37    -0.99164   1.25560   0.00000  -0.41000    4
    4    -1.92075   1.43300   1.07251   0.10900    4
    4    -1.92075  -1.43300  -1.07251   0.10900    4
IBEN UNIF ISOT 1.0 250.0 500 100 !(TPN) ensemble
CNFG READ ASCI
RUNS 2000000 50000 1000000 0100000 100000 
STOP SLFT

!Files needed for run:

!    * nadmp.crd: initial configuration.

!Files created by the run:

!    * nadmp.ckp: checkpoint file after the run;
!    * nadmp.crd: initial configuration.
!    * nadmp.2.crd: final configuration after the run.