[gmx-users] where are GB parameters stored?

[David Mobley]

Hi,

I'm trying to get going with the OBC GB model in Gromacs, at this point
just for some test simulations, and I'm using the gaff small molecule force
field, which uses nonstandard atom type names (particularly, lowercase).
This means that GROMACS isn't finding GB parameters for my atoms. While
these should be relatively standard, I need to add them somehow. According
to the manual I can do it using this kind of a topology section:

 [ implicit_genborn_params ]
; Atomtype  sar     st   pi      gbr hct

However, I need some reference parameters to look at (that is, I'd like to
be able to look at the table of existing parameters). I've been looking
through the "top" directory and can't find them anywhere. Can anyone give
me a pointer to where they are? Or are they hardwired into the code
somewhere?


Thanks so much,
David

-- 
David Mobley
dmobley at gmail.com
504-383-3662
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