First trial to introduce steered MD non successful
[unres.git] / examples / unres / CSA / GAB / local / 1l2y_csa.inp
1 1l2y
2 SEED=-3059743  CSA   MINIMIZE      RESCALE_MODE=0          OVERLAP NOSEARCHSC
3 MAXMIN=3000 MAXFUN=1000
4 NCONF=200  NSTMAX=300000 N1=5 N2=5 N6=10  N3=0 N4=0 N8=0 IS1=1 IS2=25 NSEED=20 &
5 NTOTAL=10000  CUT1=2.0 CUT2=5.0 ESTOP=-900000.0 IRESTART=0 NCONF_IN=0          &
6 DELE=30.0 DIFCUT=720.0 IREF=1 RMSCUT=3.5 IZ_SC=1 PNCCUT=0.0                    &
7 ICMAX=1 IUCUT=2 NBANKM=200
8 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
9 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
10 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
11 WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000                                     &
12 WDFAD=0.0 WDFAT=0.0 WDFAN=0.0 WDFAB=0.0                                        &
13 CUTOFF=7.00000 WCORR4=0.00000
14 22
15  D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO 
16  SER D 
17 0
18 0