[gmx-users] C36 cyclopropanated lipids in Gromacs

[Ariel Leong]

Thank you, Justin. I've checked that out as well, but it was also missing
the bacterial lipids containing cyclic moieties.


On Wed, Jun 11, 2014 at 5:27 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/11/14, 5:14 AM, Ariel Leong wrote:
>
>> Hi,
>>
>> I'm interested to simulate lipids with cyclopropanated chains with
>> Gromacs.
>> The C36 parameters for the lipids have been publicly provided by Klauda et
>> al. in CHARMM str format. I've looked at the C36 force field for Gromacs
>> and it seems that they were not included in the package.
>>
>> I was wondering of charmm2gromacs-pvm.py might do the trick converting the
>> parameter into Gromacs compatible formats or if there are other more
>> suitable methods of doing it?
>>
>>
> We provide regularly updated CHARMM36 files for Gromacs here:
>
> http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA 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 | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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-- 
Best regards,
Leong Siew Wen
INFORMM