Lee Soin wrote:
My problem is actually as follows:
Please describe in as full detail as reasonable the first time :-)
I have three groups of atoms: A, B and C. Now I want to keep full
interaction between A-B and A-C, but only retain the repulsive part of VDW
interaction between B-C. I'm using the OPLS force field. It seems to me that
the parameters for OPLS in the .itp files are specified for each atom, so is
there any way to treat the interaction pairwise?
Yes, use [ pairs ] directives to overrride the atomtype-based lookup.
That will be tedious if there are many such atoms. Read parts of chapter 5.
Probably, no force field was parameterized to reproduce whatever it is
you're trying to observe.
Mark
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