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 dmob...@gmail.com 504-383-3662
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