Re: NAMD and usable FFs

From: Josh Vermaas (
Date: Wed Oct 15 2014 - 09:20:08 CDT

Hi Francesco,

I believe they all are, although some of the combined toppar files used
to cause NAMD problems in 2.9 (not sure about 2.10) with unrecognized
commands. The parameter components themselves are all perfectly
acceptable, so I would split the distributed toppar files up into
separate components (top and par) and everything would work out just
fine. For your specific question, its probably safe to switch to using
CHARMM36 for the protein components, although it'd be best for you to
convince yourself of that by reading the more recent papers describing
the development of the CHARMM protein forcefield.

-Josh Vermaas

On 10/15/2014 04:34 AM, Francesco Pietra wrote:
> Hello:
> It is not clear to the general - mostly experimental - user, which
> CHARMM FFs for proteins, metalloproteins, and organic ligands are
> compatible with NAMD 2.10.
> For example, with namd2.10 I currently use toppar_all22_prot_heme.str
> for dioxygen in combination with top_all27 and par_all27 for the
> protein. Could I use a more recent version of CHARMM FF with that
> toppar? This is just an example, a general table of compatibility
> would be most welcome, especially in view of using CGenFF.
> thanks
> francesco pietra

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