Hello, Justin,
you are always so helpful,
Regards,
NS
----- Original Message -----
From: "Justin Lemkul" <jalem...@vt.edu>
To: <gmx-us...@gromacs.org>; "niyaz.sabir" <niyaz.sa...@gmail.com>
Sent: Wednesday, October 01, 2014 12:33 AM
Subject: Re: [gmx-users] watrebox with osmolites
On 9/30/14 3:31 PM, niyaz.sabir wrote:
Dear Gromacs users,
Is there any tutorial to simulate a protein in water solution containing
neutral zwitterionic osmolite such as trimethylglycine? Evaluating
effects of the compound on protein stability/secondary structure
flexibility is to be considered.
http://www.gromacs.org/Documentation/How-tos/Mixed_Solvents
Add your osmolyte with genbox (gmx insert-molecules in 5.0) -ci -nmol,
update the topology, and solvate as usual with water.
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==================================================
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