Hi gmx-users, I want to simulate a solid/water interface. I just freeze the solid surface, and let the water molecules free to move. Here is a part of my mdp as follows:
comm-mode = linear nstcomm = 10 comm-grps = SOL tcoupl = Berendsen tc-grps = SOL Solid tau-t = 0.1 0.1 ref-t = 298 0 Same system and same sets were tested both in gmx 3.3.1 and gmx 3.3.3. Following message in the log file was printed in the log file with gmx 3.3.3, but not with gmx 3.3.1. Large VCM(group rest): 0.00001, -0.00002, -0.00000, T-cm: inf Large VCM(group rest): 0.00001, -0.00003, -0.00000, T-cm: inf Large VCM(group rest): -0.00000, -0.00003, -0.00000, T-cm: inf I wonder whether it is reasonable to stopcm or not. Would it cause any non-physical artifacts? Thanks for suggestions. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
