[gmx-users] charmm36 proteins
dmirij at brandeis.edu
Thu Aug 15 02:14:58 CEST 2013
Thanks Justin. I will just modify the existing charmm files for gromacs to
make the charmm36 version. I just wanted to see if anyone had already done
this, so as not to redo something that's already been done.
On Wed, Aug 14, 2013 at 6:31 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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 A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
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