TRACKDATA
RMS 5.0 0.1 5 1 0
CISTRANS
NOCHIRALCHECKS
SLOPPYCONV 0.001
TIGHTCONV 0.0001
ACCEPTRATIO 0.3
comment MPI
comment DEBUG
comment CHARMMENERGIES
EDIFF 0.1
UPDATES 100
MAXIT 3000 3000
TEMPERATURE 0.59
STEPS 10 1.0
STEP 20.0 0.0
SAVE 5
COMMENT Alternating backbone and sidechain moves for neighboured residues.
COMMENT For sidechains, group rotations are performed.
CHMOVE NEIGHBOURS 
GROUPROTATION 1
CHPMAX  1.0
CHPMIN  0.2
CHFREQ 1 2 2
CHARMMTYPE top_all22_prot.inp par_all22_prot.inp
CHARMM

prnlev 0

set 0 "/home/wales/svn/CHARMM35/toppar"

! Read standard topology and parameter files

OPEN READ CARD UNIT 1 NAME @0/@top
READ RTF CARD UNIT 1
CLOSE UNIT 1

OPEN READ CARD UNIT 2 NAME @0/@par
READ PARAMETER CARD UNIT 2
CLOSE UNIT 2


! Generate the PSF
OPEN UNIT 10 CARD READ NAME "input.pdb"
READ SEQU PDB UNIT 10
GENErate A FIRS NTER LAST CTER SETUp
CLOSE UNIT 10

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

IC FILL
IC SAVE
IC PURGE
PRINT IC

CONS DIHE   A 1 C   A 2 N   A 2 CA  A 2 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 2 N   A 2 CA  A 2 C   A 3 N  FORCE 1000.0  MIN  135.0  PERIOD 1
CONS DIHE   A 2 C   A 3 N   A 3 CA  A 3 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 3 N   A 3 CA  A 3 C   A 4 N  FORCE 1000.0  MIN  135.0  PERIOD 1
CONS DIHE   A 3 C   A 4 N   A 4 CA  A 4 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 4 N   A 4 CA  A 4 C   A 5 N  FORCE 1000.0  MIN  135.0  PERIOD 1
CONS DIHE   A 8 C   A 9 N   A 9 CA  A 9 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 9 N   A 9 CA  A 9 C   A 10 N  FORCE 1000.0  MIN  135.0  PERIOD 1
CONS DIHE   A  9 C  A 10 N  A 10 CA A 10 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 10 N  A 10 CA A 10 C  A 11 N  FORCE 1000.0  MIN  135.0  PERIOD 1
CONS DIHE   A 10 C  A 11 N  A 11 CA A 11 C  FORCE 1000.0  MIN -135.0  PERIOD 1
CONS DIHE   A 11 N  A 11 CA A 11 C  A 12 N  FORCE 1000.0  MIN  135.0  PERIOD 1


!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