Am 03/14/2011 03:16 AM, schrieb Sikandar Mashayak:
with the new 1.1 version of VOTCA, "csg_call table integrate" gives opposite
values for potential i.e. negative of what it should be.
That is true, but it was actually wrong before!
"table integrate" integrates a table. And the potential is the negative
integral of the force.
Just run csg_call table linearop <in> <out> -1.0 0.0 (this does
y_new = -1.0*y_old + 0.0) to get the negative integral.
Cheers,
Christoph
I used the same CG-CG.force file to get CG-CG.pot using older version and
new version, the output of new version is negative of older version after
considering the constant shift.
And as per my understanding older version output is correct.
For reference, I am attaching CG-CG.force, CG-CG.pot1.0, CG-CG.pot1.1 files.
thanks
sikandar
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Dr. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
POBox 3148
D 55021 Mainz, Germany
Phone: +49 6131 379 335
Web: http://www.mpip-mainz.mpg.de/~junghans
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