On Tue, Jun 29, 2004, Sébastien Osborne wrote:
> 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?
I recommend using "regular" force constants. These contributions will
cancel on two sides of a thermodynamic cycle.
....good luck...dac
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Received on Tue Jun 29 2004 - 18:53:00 PDT
