[gmx-users] all-angles

[Justin Lemkul]

On 4/21/14, 6:21 AM, Maria Astón Serrano wrote:
> Dear Gromacs users
>
> I would like to know whether you have ever run a simulation with
> constraints in "all-angles", or if you know about somebody who did it.
> When I try to run a protein with this option, it crashes, and only
> artificial systems like linear chains or modified small molecules seem
> to work with all-angles.
>

None of the force fields provided with Gromacs were parametrized with fully 
rigid angles, so using that option probably just breaks the model physics.  I 
would expect such an option to only be useful for very small molecules that can 
be sensibly represented as rigid.

-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 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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