[gmx-users] Langevin dynamics

[Anton Feenstra]

Tanos wrote:
>             Hi folks,
>             I would like to perform a Langevin Dynamics (LD) of 1 ns in
> a protein of about 900 residues enclosed in a water´s box in physiologic
> condictions, and I wonder if someone, experienced in this kind of
> dynamics, has a suitable ld.mdp file to send me.

AFAIK, LD is used when no explicit solvent is included. (The stochastic
part of LD replaces the solvent bumping into the solute). So, I don't
see the sense in doing LD on a protein in a water box. Other than
that, the only differences between MD and LD parameters would be
the LD friction coefficient which may or may not depend on the (type
of) protein you simulate.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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