SLOPPYCONV 0.01
TIGHTCONV 0.001
ACCEPTRATIO 0.3
comment MPI
comment DEBUG
comment CHARMMENERGIES
CAMSHIFT ~/svn/ finalstructure1LE0.dat 1.0 1.0
EDIFF 0.1
UPDATES 100
MAXIT 3000 5000
TEMPERATURE 0.59
STEPS 100 1.0
STEP 60.0 0.0
SAVE 10
CHPMAX  0.3
CHPMIN  0.3
CHNMAX  50
CHNMIN  0
CHARMMTYPE top_all22_prot.inp par_all22_prot.inp
CHARMM
set pardir "~/svn/CHARMM35/toppar"

open unit 2 read formatted name @pardir/"top_all22_prot.inp"
read rtf card unit 2
close unit 2

open unit 1 read formatted name @pardir/"par_all22_prot.inp"
read para card unit 1
close unit 1

OPEN UNIT 10 CARD READ NAME 1le0_extended.pdb
READ SEQU PDB UNIT 10
GENErate A SETUp

REWInd UNIT 10
READ COOR PDB UNIT 10
CLOSE UNIT 10

IC FILL PRESERVE
IC PARAMETERS
IC PURGE
IC BUILD

!OPEN UNIT 10 CARD WRITE NAME 1le0_c22test.pdb
!WRITE COOR PDB UNIT 10
!CLOSE UNIT 10

!Employing FACTS
! epsilon=1.0 and gamma=0.015
set diele 1.0

nbond nbxmod 5 atom cdiel eps @diele shift vatom vdistance vswitch -
      cutnb 14.0 ctofnb 12.0 ctonnb 10.0 e14fac 1.0 wmin 1.5

scalar wmain = radius

facts tcps 22 teps @diele gamm 0.015

energy

mini abnr nstep 10000 tolg 0.001


!Writing the output
open UNIT 20 NAME minimization.pdb WRITE CARD
WRITE COOR UNIT 20 PDB
CLOSE UNIT 20

open UNIT 20 NAME minimization.crd WRITE CARD
WRITE COOR UNIT 20 CARD
CLOSE UNIT 20
