---------- Forwarded message ---------- From: Chansoo Kim <tree....@gmail.com> Date: Tue, Mar 3, 2009 at 8:28 AM Subject: Polyethylene (PE) simulations in Gromacs - please! To: gmx-users@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, http://www.mail-archive.com/gmx-users@gromacs.org/msg12204.html [Q1] After getting the result from the pdb2gmx, I could not see any H-atoms in my system. All the H-atoms have 0, 0, 0 positions! Therefore, my question is how I should define hdb? [Q2] 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! Sincerely C. Kim
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