Dear all,
I am doing a free energy difference calculation from ethane -> methane in
gas phase. This is a test case. I created the structures in Xleap and did
202 dv/dl simulations for 100 ps.; 101 for nscm=200 and 101 for nscm=50.
Then I used the trapezoidal rule to calculate the integral and here are
the results:
for nscm=50 : Integral = -0.157530606498188
for nscm=200: Integral = -0.199276122465974
Is this something normal to expect when we set the number of steps for
center of mass regulation to different numbers? I would have expected no
change in the results. Did anybody encounter with a similar case? Thanks
in advance.
--
Ilyas Yildirim
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- Department of Chemisty - -
- University of Rochester - -
- Hutchison Hall, # B10 - -
- Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) -
- http://www.pas.rochester.edu/~yildirim/ -
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Received on Tue Apr 12 2005 - 16:53:01 PDT
