[gmx-users] Amber03 parameters for PTR
amaligg2010 at gmail.com
Wed Oct 14 11:52:33 CEST 2015
Dear Prof. Justin,
Thank you for the reply. Yes, I can use the parameters defined in that
site, but I have to define the aminoacids.hbd file as well for PTR. How can
I get that part?
On Wed, Oct 14, 2015 at 3:16 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 10/14/15 5:02 AM, Amali Guruge wrote:
>> Dear All,
>> I want to do a molecular dynamic simulation for pdb ID 1K4T crystal
>> structure using Amber03 force field. The structure contains
>> (PTR). But parameters for PTR is not available in aminoacids.rtp file.
>> Therefore can anyone help me to solve my problem.
> 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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