[gmx-users] plus and minus signs in rtp files
mark.j.abraham at gmail.com
Mon Nov 2 13:37:38 CET 2015
... which is covered in chapter 5 of the manual (hint, hint)
On Mon, Nov 2, 2015 at 1:16 PM Justin Lemkul <jalemkul at vt.edu> wrote:
> On 11/2/15 7:04 AM, Joan Clark Nicolas wrote:
> > Dear gmx users,
> > I am triying to add a new residue to the aminoacids.rtp file and I found
> > some plus and minus signs that I don't know what to do with. For example,
> > for the ASP, we have these:
> > [ bonds ]
> > (...)
> > -C N
> > (...)
> > [ impropers ]
> > -C CA N H
> > CA +N C O
> > Can you tell me what this signs mean and what rules I have to follow to
> > them?
> Previous (-) and next (+) residue.
> 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.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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