[gmx-users] Selection of force field
aninditagayen at yahoo.co.in
Tue May 19 15:47:44 CEST 2009
I want to study "glycolipid-protein" interaction using united atom GROMACS force field.
For lipid simulation we need lipid.itp, which is a mixture of lipid (
Berger) and GROMOS (ffgmxnb) parameters. From an earlier post in
gmx-user list, i have come to know that “the ffgmx force field
should not be used for production runs. To use popc in simulation,
try to dig up popc parameters for a current force field (like
Now, as in FF.dat, ffG43a1 is the
GROMOS96 force field and ffG43b1, ffG43a2, ffG45a3, ffG53a5 &
ffG53a6 are the further modifications. For lipid-protein simulation,
lots of people are shown to use ffG43a1 parameters. Now, my question
is that, if ffG43a1 is better than the other ffG???? parameters? if
not which one should be more appropriate for my glycolipid-protein
system (containing sugar moiety)?
Looking forward for any reply.
thanks in advance,
Ms. Anindita Gayen
C/O Dr. Chaitali Mukhopadhyay
Senior Research Fellow
Department of Chemistry
University of Calcutta
92, A. P. C. Road
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