[gmx-users] choosing force field

[massimo sandal]

Just out of curiosity -why can you only choose between GROMOS force fields?


2013/11/5 pratibha kapoor <kapoorpratibha7 at gmail.com>

> 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.
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