Hi, Tsjerk I want equlibration enough time, so set NVT time 10ns , but simulation collapse at 7ns, protein have 7 fragments. Before NVT, I just do one time of steep energy minimization.
So, I want first use constraint do steep, cg in vacuum, then add water, do steep, cg with constraint, then again do steep, cg without constraint. I hope after such steps my system will not collapse again in the next NVT, NPT and MD. Good energy minimization will contribute to simulation a lot. maggin -- View this message in context: http://gromacs.5086.x6.nabble.com/distance-restraints-tp5008938p5009130.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
