[gmx-users] Non equilibrium MD
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 9 10:19:23 CET 2002
On Tue, 8 Jan 2002, Satyan Sharma wrote:
>0, will finish at Sat Jan 12 12:46:51 2002Wrote pdb
>files with previous
>and current coordinates
>t = 0.598 ps: Water molecule starting at atom 18819
>can not be settled.
Is this a frozen water or a free one?
May you should couple the freeze group to T = 0K. I'm working on a simple
way not to T-couple specific groups at all.
Otherwise I see nothing obviously wrong...
P coupling was off right? You also should make center-of-mass groups
specific for the forzen and non-frozen bit.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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