[gmx-users] FF choice.
gianluca_santarossa at fastmail.fm
Tue May 23 14:20:14 CEST 2006
David van der Spoel wrote:
> are you sure you want this force field by the way?
I apologize if it is a FAQ.
I'd like to make some MD simulations of a small molecule (cinchonidine),
changing solvents and other stuff.
Obviously, I've to compute a new topology for the molecule...
Then, how can I choose the best FF, considering that gromacs FF is
deprecated in gromacs 3.3?
I computed the topology using prodrg, then I chose the gromacs FF
because I used it some time ago for proteins.
Are there other tools to compute a topology from, for example, a
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