[gmx-users] Fwd: Polyethylene (PE) simulations in Gromacs - please!

Chansoo Kim tree.csc at gmail.com
Tue Mar 3 14:30:19 CET 2009

---------- Forwarded message ----------
From: Chansoo Kim <tree.csc at gmail.com>
Date: Tue, Mar 3, 2009 at 8:28 AM
Subject: Polyethylene (PE) simulations in Gromacs - please!
To: gmx-users at gromacs.org

Dear Dr. Benkova and others:

I am C. Kim and trying to simulation polymer system.

Since I guessed that polyethylene (PE) is a simple system, it could be not
that hard to simulate it in Gromacs.
Trying to do, I have read Dr. Benkova's articles in gmx-users mailing list
to tackle my problems.
Sorry to say, I could not solve problems, so I am asking your help!

Actually I have used your files written in followings,


After getting the result from the pdb2gmx, I could not see any H-atoms in my
All the H-atoms have 0, 0, 0 positions!
Therefore, my question is
   how I should define hdb?

When I use -C2, and +C1 in hdb file, I always meet error.
Is there any other things to add to the ffopls*.* files...?

Thank you for your care!


C. Kim
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