[gmx-users] PEG residue
chris.neale at alum.utoronto.ca
Tue Mar 18 23:43:34 CET 2014
My colleague and I have simulated atomistic polymers containing PEG. If the issue is just parameters, you can find them here:
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of dan42 <danpeg at comcast.net>
Sent: 17 March 2014 19:05
To: gmx-users at gromacs.org
Subject: [gmx-users] PEG residue
I am new to GROMACS. I am trying to use pdb2gmx to create a topology for PEG
(O-C-C)n with only H on one terminal and OH on the other. I know that I need
to add a residue entry to the forcefield for example to aminoacids.rtp in
the gromos54a7.ff folder. However, I do not know how to construct the
residue entry. I do know the format but I do not know what values to enter
for bonds, angles, dihedrals ect. Can anyone help me?
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