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 -250.0
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
*
BOMLev -5
WRNLEV -1
PRNLEV 2

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

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

READ SEQUence CARD
*
7
GLY ASN ASN GLN GLN ASN TYR
GENErate SEG1 FIRSt NTER LAST CTER WARN SETUp

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

PRINT IC

! 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

