[gmx-developers] Kernels for SPC interactions

[Leonardo Garma]

Hello,

I am implementing a modification on the non-bonded interactions kernel for
a specific set of atomtypes. Everything works fine for a small system in
vacuum, so I decided to solvate my system in water. The problem is that
even if I defined a new water molecule (whole new .itp file) that uses new
atomtypes, the kernel for SPC-SPC interactions is still being called. How
do I prevent gromacs from using any of the kernels for optimised water?

Regards,

Leonardo Garma

-- 
Leonardo Garma
Department of Biochemistry, University of Oulu, P.O.Box 3000,
FI-90014 UNIVERSITY OF OULU, FINLAND
Phone: +358 8 553 1139
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