Hi all, I have a little question about dummy atoms used in FEP runs.
When a hydrogen atom disappears to become a dummy atom (type "DH"), what
should the parameters of this dummy atom be? From my understanding,
you give it zero vdw parameters and equilibrium values equal to regular
hydrogen atoms (for bonds, angles, torsions) with the exception that I
gave all those parameters very small force constants. I guess my
question is should I use the small force constants or the regular force
constants?
Thank you for your reponses
Sebastien Osborne
University of Ottawa
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Received on Tue Jun 29 2004 - 18:53:00 PDT
