From: Vlad Cojocaru (vlad.cojocaru_at_mpi-muenster.mpg.de)
Date: Wed Apr 26 2017 - 11:23:54 CDT
Thanks ! I actually referred to running free energy simulations in
Plumed-enabled NAMD and not only to using the Plumed interface for
On 04/26/2017 05:48 PM, Bassam Haddad wrote:
> I am currently using NAMD 2.12 build (CUDA) with Plumed 2.3. I can use
> the Plumed GUI to make certain calculations such as RMS, distance, etc.
> Though I am under the impression that in order to take full advantage
> of colvars, and free energy calculations, you need to re-compile namd
> with Plumed. Since I have not done this, I cannot say if it's
> compatible with 2.12.
> Hope this helps!
> Bassam Haddad
> Ph.D. Chemistry Portland State University
> B.S. Biochemistry Western Washington University
> On Wed, Apr 26, 2017 at 3:28 AM Vlad Cojocaru
> <mailto:vlad.cojocaru_at_mpi-muenster.mpg.de>> wrote:
> Dear all,
> Does anybody have experience in using PLUMED 2.3 with NAMD 2.12 ?
> On the
> PLUMED website I only found patches for NAMD 2.8 and 2.9 and this is
> quite old ... They also mention that many MD engines are
> by default and no extra compilation is needed ... Is NAMD 2.12
> PLUMED-enabled ?
> Thanks for any thoughts on this
> Best wishes
> Vlad Cojocaru, Ph.D., Project Group Leader
> Department of Cell and Developmental Biology
> Max Planck Institute for Molecular Biomedicine
> Röntgenstrasse 20, 48149 Münster, Germany
> Tel: +49-251-70365-324; Fax: +49-251-70365-399
> Email: vlad.cojocaru[at]mpi-muenster.mpg.de
-- Vlad Cojocaru, Ph.D., Project Group Leader Department of Cell and Developmental Biology Max Planck Institute for Molecular Biomedicine Röntgenstrasse 20, 48149 Münster, Germany Tel: +49-251-70365-324; Fax: +49-251-70365-399 Email: vlad.cojocaru[at]mpi-muenster.mpg.de http://www.mpi-muenster.mpg.de/43241/cojocaru
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