From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Nov 26 2014 - 03:22:31 CST
If you wan't to perform NPT in all dimensions independently use:
Useflexiblecell yes
Useconstantarea no
Useconstantratio no
Otherwise please explain what you want to do, most people don't have time to
follow any links and read whole papers.
Norman Geist.
> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Maxim Igaev
> Gesendet: Mittwoch, 26. November 2014 09:49
> An: namd-l_at_ks.uiuc.edu
> Betreff: namd-l: anisotropic pressure control
>
> Dear NAMD users,
>
> I'd like to perform anisotropic pressure control simulations to
> stretch/compress my system using the protocol published by Luan and
> Aksimentiev (Phys. Rev. Lett., 2008). Although I understand the theory
> behind it (Martyna et al., 1994), I haven't found any information on
> how to do this technically in the NAMD config file. Am I overlooking
> something? The standard Nose-Hoover Langevin piston pressure control
> allows one to only control the total pressure, but not single
> components of the pressure tensor.
>
> I would appreciate any help!
>
> Regards,
> Maxim
>
> ____________________________
>
> Maxim Igaev, M.Sc.
>
> Department of Neurobiology
>
> University of Osnabrueck
>
> http://www.neurobiologie.uni-osnabrueck.de/
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