[gmx-users] Topology parameters

Shima Arasteh shima_arasteh2001 at yahoo.com
Sat May 5 17:39:07 CEST 2012

Can I use CHARMM-GUI  to get the formyl parameters for CHARMM36 and CHARMM27?


 From: Justin A. Lemkul <jalemkul at vt.edu>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Saturday, May 5, 2012 5:58 PM
Subject: Re: [gmx-users] Topology parameters

On 5/5/12 9:21 AM, Shima Arasteh wrote:
> Dear gmx users,
> I need to define a new residue topology ( Formyl ) in CHARMM27 force field. I
> have the formyl parameters for GROMOS. I'd like to know if the residue
> parameters are the same in different force fields?

Almost certainly not.  Each force field has different parameterization procedures and makes use of different atom types.  A new force field requires a new topology.


-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

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