TEMPERATURE 1.5
RANSEED 271828
NEWRESTART 5000 0 MD 2.5
TARGET -426.6599039
SLOPPYCONV 0.001
TIGHTCONV 0.00001
TRACKDATA
ACCEPTRATIO 0.3
EDIFF 0.1
DUMPINT 100
UPDATES 500
MAXIT 10000 10000
STEPS 1000000 1.0
STEP 30 0.0
SAVE 10
RIGIDINIT
CHPMAX  0.4
CHPMIN  0.2
CHNMAX  15
CHNMIN  0
CHARMMTYPE toph19_eef1_perm.inp param19_eef1_perm.inp
CHARMM
! Everything below the CHARMM line above is part of a CHARMM input file 
set pardir "/home/csw34/svn/CHARMM31/toppar"

! BOMLev sets the level of warnings what do not cause the program to exit. -5 = very lax
BOMLev -5

! PRNLEV sets the ammount of output you get from CHARMM. 0 = small
PRNLEV 0

! WRNLev
WRNLev -5

! Read standard topology and parameter files. These paths will need setting!
OPEN READ CARD UNIT 1 NAME @pardir/@top
READ RTF CARD UNIT 1
CLOSE UNIT 1

OPEN READ CARD UNIT 2 NAME @pardir/@par
READ PARAMETER CARD UNIT 2
CLOSE UNIT 2

! Generate the PSF for met-enk
READ SEQU CARD
*
12
SER TRP THR TRP GLU GLY ASN LYS TRP THR TRP LYS 
GENE FIRS NTER LAST CT2 SETU

OPEN UNIT 20 NAME input.crd READ CARD
READ COOR UNIT 20 CARD FREE
CLOSE UNIT 20

! Build the internal coordinate tables
IC FILL PRESERVE
IC PARAMETERS
IC PURGE
IC BUILD

! Set up the EEF1 solvent model
eef1 setup temp 298.15 unit 93 name "/home/csw34/svn/CHARMM31/toppar/solvpar.inp"
update ctonnb 7. ctofnb 9. cutnb 15. group rdie

