[gmx-users] Re: gmx-users digest, Vol 1 #937 - 8 msgs
feenstra at chem.vu.nl
Tue Aug 19 09:08:01 CEST 2003
> Dear Anton,
> I am afraid I didn't understood properly the LD. My system runs well
> the EM but how could I perform a PR LD if LD is done only in vacuum ????
Put on position restraints, then run LD.
> I am trying to change tmeperature and friction coefficient values but
> it didn't workout yet. My substrates are jump out the box.
Check messages by Berk Hess on this list, he suggested some good starting
values for the friction coefficient. Temperature normally should be around
300K, and timesteps at 2 fs (0.002ps).
Is your substrate jumping out of the box not simply a PBC issue?
| | |
| _ _ ___,| 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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