[gmx-users] force field changes in version 4.5.1
vlad.isaev.512 at gmail.com
Tue Oct 26 21:48:10 CEST 2010
I am trying to figure out changes made in v 4.5.1 in share/gromacs/top. In
earlier versions, there were some defined variables, e.g., hyp_prop_1 for
grep -r hyp_prop_1 ~/gromacs_4.0.5/share/gromacs/
would show ~15 lines, including for example:
ffamber99bon.itp:#define hyp_prop_1 0.65270 1.95811
12.46832 -2.61082 0.00000 0.00000 ; HYP for amber99: S Park, R J
Radmer, T E Klein & V S Pande (submitted).
If I grep the version 4.5.1 directories, nothing is found. Grepping either
for hyp or for 1.95811 (one of the values above) does not find anything
either. Seaarching for one of the author names from the above output finds
entries in aminoacids.rtp files, but there are no dihedral parameters for
Hyp listed there. Where are the Hyp torsion parameters ?
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