Previously in gromacs, if you use Ryckaert-Bellemans type dihedrals, you must erase the 1-4 pairs. Now for 4.5-beta3 dihedral function type 9, how do you deal with the 1-4 pairs? Thanks.<br><br>JH<br><br><div class="gmail_quote">
---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Jianhui Tian</b> <span dir="ltr"><<a href="mailto:jianhuitian@gmail.com">jianhuitian@gmail.com</a>></span><br>Date: Fri, Sep 3, 2010 at 10:17 AM<br>
Subject: Problem after tranferred CHARMM c36 to Gromacs<br>To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><br><br>Dear GMX users,<br><br>I am interested in using CHARMM c36 force field in Gromacs. I wrote a script to generate the ffcharmmbon.itp, ffcharmmnb.itp and molecule.itp file.<br>
After that, I compared the energy terms from Gromacs and NAMD. The bond, angle, dihedral, improper and electrostatic energy terms all agree well.<br>
However, there are big difference for VDW energy terms. Does anyone have any hint for what might be wrong? Thanks a lot.<br><br>JH<br>
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