Rafael Bruschweiler has updated his "nmr" force field to include new backbone
torsional preferences (see below). He originally added bivariate Gaussians
to the usual Fourier terms, but then (at my urging) converted the results to
a numerical map that ought to work with cmap.
I know the people implementing CHARMM potentials probably know how the cmap
code works, and the polarizable (pol12) folks are reportedly doing the same.
But does anyone know how to (or want to experiment with) taking a users' cmap
file and applying it to modify something like ff99SBnmr? Let me know, and I
can send Raf's files to you (although whoever does this should work directly
with him as well). It seems like a useful thing to have an example of how it
works.
...thx...dac
>From rbruschw.magnet.fsu.edu:
Please find attached the CMAP file for our ff99SB_phi,psi(g24; CS)
force field.
>It is a 72*72 (15 degree interval, from -180 to 180 degree) matrix
>defined on the phi-psi plane. The values are energy correction in
>units of kj/mol.
--
================================================================
David A. Case | case.biomaps.rutgers.edu
BioMaPS Institute and Dept. of |
Chemistry & Chemical Biology | fax: +1-732-445-4320
Rutgers University | office: +1-848-445-5885
174 Frelinghuysen Road, Rm. 208b | cell: +1-609-651-6817
Piscataway, NJ 08854 USA | http://casegroup.rutgers.edu
================================================================
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Received on Wed Mar 21 2012 - 06:00:03 PDT
