GROMACS version:
GROMACS modification: Yes/No
I have made a minimization in GROMACS using steepest descend alghoritm my potential energy curve hasn’t reached a plateau so i want to do a second minimization with cojugate gradient.How to modify the script?
define = -DPOSRES -DPOSRES_FC_BB=4000.0 -DPOSRES_FC_SC=2000.0 -DPOSRES_FC_LIPID=1000.0 -DDIHRES -DDIHRES_FC=1000.0
integrator = steep
emtol = 100.0
nsteps = 5000
nstlist = 10
cutoff-scheme = Verlet
rlist = 1.2
vdwtype = Cut-off
vdw-modifier = Force-switch
rvdw_switch = 1.0
rvdw = 1.2
coulombtype = PME
rcoulomb = 1.2
;
constraints = h-bonds
constraint_algorithm = LINCS
This is the script i have used for minimiziation with steepest descend …Thanks