[gmx-users] COMPASS force field revisited Bond Dihedral and Angle Dihedral cross terms
David van der Spoel
spoel at xray.bmc.uu.se
Tue Feb 21 20:02:43 CET 2012
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
What do the functions look like?
Most likely they are not implemented though if they're not in the manual.
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
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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