[gmx-users] force fields selection

[James Lord]

Thanks Justin

On Wed, Sep 23, 2015 at 10:42 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/21/15 10:22 PM, James Lord wrote:
>
>> Dear gmx users,
>>
>> I want to use either gromos 43a2 or 54a7 in Gromacs to simulate protein
>> partitioning at biphasic liquid-liquid interfaces (Similar Justin's
>> tutorial for biphasic system). Which one is recommended if anyone has
>> experience with such system and why? appreciate any comments? I know 54a7
>> is newer version but does it mean it is the best I mean in terms of
>> reproducing experimental data etc? or is there any well known problems
>> with
>> 43a2 for such a system?
>>
>>
> 54a7 corrected a well-known problem in 53a6 with helices being unstable.
> Previous version (45a3, 43a1, etc) did not have that problem.
>
> -Justin
>
> --
> ==================================================
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> 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.
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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