Hi,
> The Coulomb part is smooth, but when I come to the vander Waals part at
> lambda = 0.96. 0.97, 0.98, 0.99, the deviations of dV/dL are really very
> large and the associated rms in dV/dL is large too.
> Below are the values pasted from my step2 (removal of VdW) for KCl in
> water.
>
> lambda dV/dL rms
> 0.96 -45.3181 25.7754
> 0.97 -60.0310 34.3345
> 0.98 -89.1323 51.1157
> 0.99 -177.6619 106.7890
Are you sure you are using softcore potentials on all disappearing atoms?
This looks like the origin singularity problem that Sc should fix. Check
your input files to see if ifsc etc. are really all set ok.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 18 2012 - 10:30:03 PST
