[gmx-users] topology file for n-propanol

[Ehsan Sadeghi]

Thanks Justin. Could you explain more? You meant that I don't need topology file for propanol? How about g_b, g_a, g_d values?

Best regards,
Ehsan

----- Original Message -----
From: "Justin Lemkul" <jalemkul at vt.edu>
To: "Discussion list for GROMACS users" <gromacs.org_gmx-users at maillist.sys.kth.se>
Sent: Wednesday, November 20, 2013 1:14:23 PM
Subject: Re: [gmx-users] topology file for n-propanol

On Wed, Nov 20, 2013 at 3:30 PM, Ehsan Sadeghi <esa38 at sfu.ca> wrote:

> Hi gmx uses,
>
> I need the n-propanol topolgy file including coordinates,g_b, g_a, g_i and
> g_d required in aminoacid.rtp file. I am using gromos force field. Does any
> body have this file?
>
>
In the GROMOS force fields, molecules are constructed from building block
moieties. Alkanes and alcohols are trivial to put together using all
existing parameters, because all you are dealing with are uncharged CH3 and
CH2 UA types and a CH2-O-H at the end.

-Justin

-- 

==========================================

Justin A. Lemkul, Ph.D.
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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