[gmx-users] charmm36 proteins

[Justin Lemkul]

On 8/14/13 6:22 PM, Christopher Neale wrote:
> What is the charmm36 protein force field? (can you provide a reference to what you are referring to).
>
> As far as I know, there is no such thing as "charmm36" proteins. There are charmm27+cmap proteins
> (implemented in gromacs already) and charmm36 lipids (implemented in gromacs already).
>

CHARMM36 protein parameters do exist: dx.doi.org/10.1021/ct300400x.  Whether or 
not they have been implemented in Gromacs, I do not know, but the modifications 
of the CHARMM27 files provided with Gromacs should be straightforward to carry 
out.  For what it's worth, there is no such thing as a CHARMM27 protein force 
field, it's just CHARMM22+CMAP.  The unfortunate naming of the distributed files 
has led to this misconception.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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