[gmx-users] add parameter

Justin Lemkul jalemkul at vt.edu
Wed Feb 10 03:27:03 CET 2016

On 2/9/16 5:04 PM, Mahnaz Mirsoltani wrote:
> Hi
>   I want to add some bond parameters in ffbonded.itp file, and
> as I read in manual, unit of "kb" is "kj.mol-1.nm-2" and
>   unit of "b0" is "nm". But I have these quantities with
>   "kcal.mol-1.Å-2" and "Å". How do I convert these? Is it

Unit transformation is covered in any undergraduate chemistry or physics text book.

> enough converting of kcal/mol to kj/mol for "kb" and "Å" to
>   'nm" for "b0"?




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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