[gmx-users] em step
feenstra at chem.vu.nl
Fri Feb 14 17:46:59 CET 2003
Ghermes Chilov wrote:
> By the way, if the system contains frozen groups, is the force
> relevant to internal strain within this set included into the
> minimizing value? And if it is so, would inclusion of this set into
> the energy_exlusion group help in avoiding dead-end paths while
> steepest descent?
Yes - forces *are* calculated, only the positions are not updated
for the frozen groups.
Yees - at least, I think setting energy exclusions for the frozen
groups will help. I remember reading something more about it on
the list a while ago, have you tried a search (on the website)?
> Groetjes, (hope it means something polite ;-)
I hope the same - I know it means 'best whishes' in dutch...
| | |
| _ _ ___,| 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) |
More information about the gromacs.org_gmx-users