[gmx-users] How does x2top recognize between alkane C and alkene C

[Justin Lemkul]

On 7/16/15 12:47 AM, sridhar dwadasi wrote:
> Thank you for the response.
> In case of an all atom representation, the connections are different. What
> about a united atom representation? The g_x2top supports Gromacs 53a5
> forcefield right?

If you write an .n2t file for it, sure.

> Can we get a topology with x2top only for an all atom representation? Or is
> there anyway to get it for gromos or opls ua ?
>

No, it works with any force field for which an .n2t file exists.

-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 629
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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