[gmx-users] angle definitions ga_ ? gromos53a6

[Despoina Tzeli]

Dear Justin,

Thank you so much!

Despoina

> Date: Mon, 15 Sep 2014 13:06:55 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] angle definitions ga_ ? gromos53a6
> 
> 
> 
> 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
> 
> ==================================================
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.