[gmx-users] em step

[Anton Feenstra]

Ghermes Chilov wrote:
> Hi!
[...]
> 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...


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| 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)                               |
|_____________|_______________________________________________________|