[gmx-users] Re: gmx-users digest, Vol 1 #1190 - NVE problems (Anton)
feenstra at chem.vu.nl
Thu Jan 15 10:13:08 CET 2004
istvan at kolossvary.hu wrote:
> Your drift with SPC box sounds pretty good to me, mine current drift is
> several kJ/mol/ps. Was that single or double precision? I'll try to run
> it in double precision.
After mail problems, I'm not sure if I answered you already...
It was in double, using shifted potentials (eliminates cut-off noise) and an
order of 8 for lincs constraints. Details in J Comput Chem 20, 786-798, 1999.
Note that this particular setup may not give 'correct' results, due to the
shifted potentials. It was optimized for minimal energy drift only, to
measure the effect of integration timestep accurately.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
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