Thanks for your reply. 1.My cutoffs are OK. Indeed, changing them leads to the same problem. 2.My original box is 20nm in length. I generate it using genconf to avoid any lack of memory that genbox could provide for a system of such a size. Then I use editconf to reach the required density of 1000g/l. 2b.Atom 13090 is a H atom of an MEA molecule (HO-CH2-CH2-NH2). More specifically, it is the hydrogen directly bonded to the oxygen.
Surprisingly, when I simulate a similar system for which I only substitute the monoethanolamine molecules by ethanolamine molecules, everything works perfectly fine. Could you help me on this? -- View this message in context: http://gromacs.5086.n6.nabble.com/Energy-Minimization-NpT-settling-problem-tp5003976p5003995.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
