On 2/21/12 6:17 PM, Richard Broadbent wrote:
Dear All,
I am considering conducting a simulation of a polymeric system in
gromacs. I would like to use the COMPASS forcefield as it has a complete
parameter set for my molecule.
I believe the majority of the implementation is simple (though long and
fiddly). However, it has Bond-Dihedral and Angle-Dihedral cross terms.
These terms are not listed in either Chapter 4 or 5 of the Manual. Which
leads me to believe that they are not implemented. However CMAP
dihedrals are not documented in chapters 4& 5 and they are implemented
in the code. I therefore had a quick look in src/gmxlib/ifunc.c and
couldn't see those terms. However, my knowledge of the layout of the
source code is extremely limited so I could be looking in the wrong
place, and thought it best to ask.
Are Bond-Dihedral and Angle-Dihedral cross terms available in gromacs
4.5.5?
What do the functions look like?
Most likely they are not implemented though if they're not in the manual.
Thanks,
Richard
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[email protected] [email protected] http://folding.bmc.uu.se
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