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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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