[gmx-users] Ethanolamine force-field parameters missing in charmm27.ff

Justin Lemkul jalemkul at vt.edu
Tue Feb 19 16:14:46 CET 2013

On 2/19/13 9:41 AM, jneeraj wrote:
> Hello,
> I plan to run a MD on a protein + ethanolamine (ETAM) system using Gromacs
> ver 4.5.5 with charmm27 force-field.
> Though charmm27 force-field (top_all27_prot_lipid.inp, also see
> http://users.mccammon.ucsd.edu/~rlaw/top_all27_prot_lipid.inp.htm
> <http://users.mccammon.ucsd.edu/~rlaw/top_all27_prot_lipid.inp.htm>  ) has
> the force-field parameters for residue ETAM, charmm27.ff of gromacs does not
> define ETAM residue. Is there any quick way of importing ETAM residue from
> top_all27_prot_lipid.inp to charmm27.ff ?

It's a simple molecule, so writing a topology by hand should be rather trivial. 
  Consult Chapter 5 of the manual for specifics.



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


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