> Take a restart file (or other coordinates) and just run a single step of
> minimization. Do this once with clambda=0.0, and once with clambda = 1.0.
> You should see differences in just whatever has changed (e.g. the vdW terms,
> if that is all you are changing.
Prof. Case,
This was very helpful, but my setup actually seemed OK. So like everone's been telling me, it must just
be a matter of the treatment of VDW repulsion. I hope that with enough steps the average should be
right anyway although the error bar is large.
Thanks,
Holly
--
Department of Physics, University of Alberta
Edmonton CANADA
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 04 2007 - 06:07:34 PDT
