[gmx-users] meaning of the parameters in gbsa.itp

Corina Mo cocomosan at gmail.com
Thu Oct 24 18:02:13 CEST 2013

Dear Gromacs users,

I am interested to do implicit solvent MD but I find that some atoms
(atomtype opls_961-965) in my system does not have parameters in the file

Does anyone know the meaning of these columns in the file and the proper way
to derive these values?
; atype    sar    st    pi       gbr      hct

Thanks a lot.



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