INTINTERP 20
INTMINPERM
INTERPCHOICE

MAXERISE 1.0D-2 1.0D0
DNEBEFRAC 0.99D0
LPERMDIST 10 1.0D0 5.0
MAXMAX   0.5
ORBITGEOMTOL 0.2D0
FREEZENODES 1.0D-3
BFGSTSTOL 0.0001
DGUESS 1.0D-2
NEBK 10.0D0
REOPTIMISEENDPOINTS
ADJUSTK 5 5.0 1.05D0
MAXTSENERGY -350.0
MAXBARRIER 20.0
NOCISTRANS
CHECKCHIRALITY
comment NEWNEB 7 300 0.001
NEWCONNECT 50 3 0.3 35.0 23 2.0 0.001
DIJKSTRA 3
EDIFFTOL  1.0D-5
GEOMDIFFTOL  0.1D0
BFGSTS 2000 5 100 0.002 100
NOIT
UPDATES 10000
MAXSTEP  0.1
TRAD     0.5
MINMAX 1.0D-4
BFGSMIN 1.0D-6
CONVERGE 0.1 1.0D-6
PUSHOFF 0.1
STEPS 250
BFGSSTEPS 10000
MAXBFGS 0.1

CHARMMTYPE toph19_eef1_bs360.inp param19_eef1_bs360.inp
CHARMM
* input file for trypzip 1LE1
*
BOMLev -2
WRNLEV -1
PRNLEV 1

set 0 /home/bs360/c31a2-sat39/toppar

* Read standard topology and parameter files

OPEN UNIT 10 NAME @0/@top READ CARD
READ RTF CARD UNIT 10
CLOSE UNIT 10

OPEN UNIT 11 NAME @0/@par READ CARD
READ PARAMETER CARD UNIT 11
CLOSE UNIT 11

READ SEQUence CARD
*
12
SER TRP THR TRP GLU ASN GLY LYS -
TRP THR TRP LYS
GENErate SEG1 FIRSt NTER LAST CTER WARN SETUp READ SEQUence CARD

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

IC FILL PRESERVE
IC PARAMETERS
IC PURGE
IC BUILD


! non bonded interaction
UPDAte NBONd CUTNb 15.0 CTONnb 7.0 CTOFnb 9.0 RDIE GROUp

! EEF1 implicit solvent model
EEF1 SETUP TEMP 298.15 UNIT 30 NAME @0/solvpar.inp

