[gmx-users] Selection of force field

[ANINDITA GAYEN]

Dear all,
             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
ffG43a1)”.
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

Kolkata-700 009

India


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