[gmx-users] Crosslinking of polymers

[Justin Lemkul]

On 12/10/16 11:32 AM, Mishelle Oña wrote:
> Hello Gromacs users,
>
> I am searching properties of biopolymers for tissue engineering and one aspect I am concerned about is crosslinking of polymers in hydrogels. Do any one knows how to simulate this on Gromacs?
>

pdb2gmx can create branched structures using suitable entries in specbond.dat. 
Otherwise, x2top is an option but may require complex .n2t entries to work.

-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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