[gmx-users] HYL force field
m21.tang at qut.edu.au
Mon May 11 14:19:41 CEST 2015
The protein contains 15 constituent HYL residue modified from LYS. I realized that I need to modify the .rtp, but have no idea about how to derive the parameters correctly. Do you have any suggestions for this?
thanks a lot.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Justin Lemkul <jalemkul at vt.edu>
Sent: Monday, 11 May 2015 9:41 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] HYL force field
On 5/10/15 10:12 PM, Ming Tang wrote:
> Hi, 范聪
> I have never worked with ligand, and will try to learn this tutorial.
I think you need to define what "containing" means - is it a constituent residue
of the protein sequence or is it a noncovalently bound ligand? The approach in
both cases differs. For the former, you need to create an .rtp entry and
process the chain with pdb2gmx. For the latter, you need to generate a separate
topology for the bound ligand.
The proper method for parametrizing the ligand depends on the force field you
want to use.
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of ??
> Sent: Monday, 11 May 2015 11:03 AM
> To: gmx-users at gromacs.org
> Cc: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] HYL force field
> Hello, can you treat HYL as ligand and build its forcefield parameters referring to this link http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/index.html
> At 2015-05-11 08:39:39, Ming Tang <m21.tang at qut.edu.au> wrote:
>> Dear all,
>> I want to simulate a protein containing hydroxylysine (HYL). I checked all the force fields, but no .rtp file includes the parameters of it. How can I derive it correctly?
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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
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