[gmx-users] I: How to rolled up a polymer chain

Justin Lemkul jalemkul at vt.edu
Wed Sep 24 02:03:31 CEST 2014

On 9/23/14 7:43 PM, marcello cammarata wrote:
> Do you know how change force field?
> how i can do this?

Everything you need to create the polymer is described here:


The page includes a link to a discussion that goes step-by-step through how to 
set up a PE system.  Anything else is covered in the pages that have been posted 
before, notably "Adding a residue to a force field."

> so the goal can be this, i can consider two molecules asmetilene or ethilene or butene, and i want kwon by appling a set of force field the mutual distance beetween the two groups.

This doesn't make most sense.

> How i can do this?
> how is possible to set force field?

Try the example posted above.  See if you can make something simple work.  Then, 
based on what you learn, try something more complicated or otherwise different.



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


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