Hello Users, I am carrying out simulated annealing of Polyacrylamide melt (NPT ensemble) consisting of polymer chains of length 60; taking the temperature up from 400 K to 950 K and beating it down again. I do this in intervals of 50 K, alternating between heating over 2 ns and equilibration for 3 ns, for a total run time of 68 ns. What confounds me is that if I use OPLS as the force field, it's a smooth error-free run but on using GROMOS, the LINCS warning: "relative constraint deviation after LINCS" shows up after a significant amount of run, (20-30 ns). I do not really understand the force-field dependency here. Could someone throw some light on this?
Thanks, Pallavi Banerjee. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
