<br><font size=2 face="sans-serif">Hi,</font>
<br>
<br><font size=2 face="sans-serif">How to print out the vdw-14 energy terms
for each pair in the first step of minimization? I found that the total
vdw-14 interaction energy for a ligand (bound to Ribonuclease A) in GROMACS
using OPLSAA force field is different from that of IMPACT, while the other
energy terms are all the same, including the elec-14 energy. The topology
file was converted from the OPLSAA atomtyping code I wrote a while ago,
and it seems working fine for another ligand DHAP bounding to enzymeTIM
(all energy terms are the same for the ligand). So I am confused what else
could be wrong. I quickly checked some key LJ parameters, and they
are the same in GROMACS database files and the "official" OPLSAA2000
in IMPACT. Thus, I would like to print out each pair's energy term to see
where the problem could be.</font>
<br>
<br><font size=2 face="sans-serif">Thanks.</font>
<br>
<br><font size=2 face="sans-serif">Ruhong</font>
<br>
<br><font size=2 face="sans-serif">Ruhong Zhou , PhD<br>
Computaional Biology Center <br>
IBM Thomas J. Watson Research Center <br>
Yorktown Heights, NY 10598 <br>
Tel: (914) 945-3591, Fax: (914) 945-4104 <br>
http://www.research.ibm.com/people/r/ruhong <br>
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