[gmx-users] angle definitions ga_ ? gromos53a6

[Justin Lemkul]

On 9/15/14 10:29 AM, Despoina Tzeli wrote:
> Hi to everyone! I want to run a simulation using gromos53a6 force field, but i cannot find
>
> some angle definitions (ga_) or their values! These are :
>
> 1) CH3 - C - CH3
>
> 2) C - O - C
>
> 3) O - C - N
>
> 4) N - CH - C
>
> Does anybody know them?Where can I get information about these angles?
>

1) would exist in acetone; check ATB for suitable parameters, as I am sure they 
exist, just not in proteins

2) will not exist because such a linkage with those atom types (carbonyl C and 
O) would not occur

3) exists, it is ga_33

4) also probably isn't part of the force field because it isn't in any biomolecule

-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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