[gmx-users] Performance

[Anton Feenstra]

M.Naser wrote:

> Hi Anton,
> 
> Thank you very much for your response. Which constrian algorithm would you
> advise to use, shake or lincs?

Lincs.

> Another basic question: how the system propagate in Gromacs? - is it on
> the basis of atoms or centre of mass?

Atoms!
Although, obviously, that will shift the center of mass as well ;-)


-- 
Groetjes,

Anton

* NOTE: New Phone & Fax numbers (below) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
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