the addles module scales the force constant based on the number of times
that
the item in question was copied, not the atoms. So in your case the torsion
parameters are scaled by a factor of 10, the same as if you copied all
of the
atoms.
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University E-mail: carlos.simmerling.stonybrook.edu
Stony Brook, NY 11794-5115
===================================================================
Kevin Murphy wrote:
>Hi,
>I have a question I hope someone can help me with.
>How does addles modify the angle and torsion parameters for copied atoms when you don't make the same number of copies of each atom in the original parameter?
>e.g. for A-B-C-D if I don't copy A and B but make 10 copies of C and D how are the original parameters scaled?
>
>Thanks
>
>Kevin
>
>
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Received on Fri Sep 02 2005 - 20:53:02 PDT
