[gmx-users] charmm36 proteins

[Dina Mirijanian]

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.
-D


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
>
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