[gmx-users] Atom types comparison between CGenFF and Charm36FF

[Mohsen Ramezanpour]

Thanks, Justin.

Sure.

On Wed, Jun 28, 2017 at 10:21 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/28/17 9:10 AM, Mohsen Ramezanpour wrote:
>
>> Thanks Justin for your comment.
>>
>> I have a bit of difficulty for the finding the analog parts to these two
>> parts.
>>
>> Is there any database (preferably with shapes) for the molecules available
>> in charmmFF?
>>
>>
> The CHARMM topology files have full residue names and chemical structure
> drawings.  Within the toppar directory (download the tarball from our
> site), just grep -r "RESI" *
>
> If you have additional questions about this or CHARMM parametrization,
> contact me off list as this is not really a GROMACS issue.
>
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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