Hi everybody, I want to minimize the energy of my structure. I use the following mdp file:
define = -DPOSRES integrator = steep emtol = 10 nsteps = 5000 nstenergy = 1 energygrps = System coulombtype = PME rcoulomb = 0.9 rvdw = 0.9 rlist = 0.9 fourierspacing = 0.12 pme_order = 4 ewald_rtol = 1e-5 pbc = xyz But it nevers runs till the end. It allways stops before the end and I get no pdb file. When I use nsteps = 2000 there is no problem and I receive a pdb file but it says that there were not enough steps to get under a specific force value. My question is: is there a possibility to make the minimization run longer? Can I set a parameter that makes it run longer? Thank you, Eva -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
