[gmx-users] Warning message with 3.3.3 but not with 3.3.1
zhoubo81 at gmail.com
Wed Apr 16 21:16:37 CEST 2008
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
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:
Large VCM(group rest): 0.00001, -0.00003, -0.00000, T-cm:
Large VCM(group rest): -0.00000, -0.00003, -0.00000, T-cm:
I wonder whether it is reasonable to stopcm or not. Would it cause any
non-physical artifacts? Thanks for suggestions.
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