Dear Ilyas, Amber List
I have attempted the same modification of the sander mixing rule that you
tried, to enable the starting state to have dummy atoms.
We probably did very similar code modifications, and I ran into a problem
that sounds a little like yours.
That is, my modifikation works fine for a nonperiodic system (giving
exactly symmetrical dvdl curves, only different in the sign) but they give
strange results when I activate periodic boundary conditions.
I think this is not a TI problem but something in the way sander handles
dummy atom in the starting state. Unfortunately I could not pinpoint the
error any better than this, due to lack of programming skills...
Kind Regards,
Thomas
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Received on Tue Apr 26 2005 - 09:53:00 PDT
