!IV.1. Glycine in water - minimal input

!This is a simple canonical ensemble MC run of a simple solute in water.

FILE  glycine ! File names start with glycine.
NSLV 215      ! One glycine and 215 waters
TEMP 298.0     ! 298 Kelvin
SVVC SPCC 7.75 ! Solvent-solvent cutoff=7.75 Å
SUVC MICC 0.0  ! MI on the solute
PBCN FCC  14.81526   ! Face-centered cubic cell
STEP 0.15 10.0 0.55 40.0 40
! Solute and solvent stepsizes, slt move frequency
SUPT AM94   ! Solute-solvent potential is AMBER
SVPT TIP4 TIP4!Solvent-solvent potential: TIP4P
SLTA SMPL MMC READ  10       ! 10 solute atoms
   35     2.131    -1.202    -0.377    -.278623
   34     2.096     1.058     0.348    -.260774
   33    -0.549    -1.370     0.0      -.385556
    1     1.526     0.0       0.0       .295148
   18     0.0       0.0       0.0      -.040730
   20    -1.602    -1.374     0.044     .147624
   20    -0.249    -1.903    -0.836     .158476
   22    -0.351     0.514    -0.895     .061766
   22    -0.381     0.536     0.868     .086565
   23     3.068    -0.947    -0.337     .216103
CNFG RANC ASCI SIZE !Random initial configuration
! Run 100000 steps
RUNS 100000 10000 25000 0100000  100000  100000
! Run  an other 100000 steps, starting from the end of the first
! Run # = 2
RUNS 100000 10000 25000 0100000  100000  100000
STOP

!Files needed for run: none
!Files created by the run:

!    * glycine.crd: initial configuration;
!    * glycine.2.crd: final configuration after the first run
!    * glycine.3.crd: final configuration after the last run
!    * glycine.ckp: checkpoint file after the first run ;
!    * glycine.2.ckp: checkpoint file after the last run ;