[gmx-users] building a new molecule which does not exist in gmx data base

[shivangi nangia]

Dear Justin and other gmx-users,

As per the journal article, Practical Considerations for Building
GROMOS-Compatible Small-Molecule Topologies, PRODRG 2.5 server does not
assign  charges compatible with GROMOS force field.
PRODRG 2.5, however, assigns the correct atom types and bonded parameters.

I have to build 2,5-dihydroxybenzoic acid

Starting from PRODRG 2.5 produced .itp and further rectification is a good
idea? If yes, what should be strategy?

And if PRODRG should not be my starting point at all, then how should I go
about building the molecule/anion.


Please guide, as I am not well versed with gromacs.

Thanks,
SN
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