[gmx-users] choosing force field

[pratibha kapoor]

Dear all

I would like to carry out unfolding simulations of my dimeric protein and
would like to know which is the better force field to work with out of
gromos 96 43 or 53? Also, is gromos 96 43a1 force field redundant?
When I searched the previous archive, I could see similar question was
raised for gromos 96 43a3 ff and could make out that 53a6 53a7..have
entirely different approach in parameterization compared to 43a3 ff. Also
43a3 would give more stable structures.
So is the case with my simulations but with force field 43a1 (instead of
43a3). I could see an extra non native helix when I carried out simulations
with ff 43a1 which is not present with 53a7 ff. I have no experimental
data/re-sources to confirm this. Also simulations on my system has not been
done before.
I would like to know which out of the two simulations should I consider
more reliable-43a1 or 53a7?
Thanks in advance.