[gmx-users] ffG43a1nb.itp matrix

Magnus Andersson magnus.andersson at chembio.chalmers.se
Wed Dec 7 17:36:49 CET 2005


I've found som C6 & C12 LJ parameters that I want to add for iodine. In
the file ffG43a1nb.itp I think it should be possible to just add the
parameters for iodine in the upper part and then somehow generate new
parameters for the possible interactions, ie lower part of file.

How is this done?

Cheers / Magnus

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