Re: namd 2.12 and plumed 2.3

From: Bassam Haddad (bhaddad_at_pdx.edu)
Date: Wed Apr 26 2017 - 10:48:55 CDT

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!

Cheers,
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 <
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 PLUMED-enabled
> by default and no extra compilation is needed ... Is NAMD 2.12
> PLUMED-enabled ?
>
> Thanks for any thoughts on this
>
> Best wishes
> Vlad
>
> --
> 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
>
>

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:14 CST