solvate.sh -nossbond(GO builder website does not accept bpti with ssbond)

submit 6pti.pdb(no ssbond) to the server.

Dowload BPTI.tar to ./BPTI_V1/GO/

Before we run replica exchange simulation. edit CHARMM.pm, change to "echeck => -1".

gorex.pl -n 2000 -par initruns=100,equilruns=100 -dir gorex -temp 8:300:500 -log rex.log -charmmlog charm.log -elog energy.log -mdpar steps=1000,fbeta=10.0,timestep=0.02,dynoutfrq=100 -mdopt trajout BPTI

trajarchive2dcd.pl -inx 1:800 -ref GO_BPTI.pdb -dir gorex

vmd -e ~/toolset/loadrex.tcl -args gorex

rmsd_grid.sh gorex