[gmx-users] CHARMM force field implementation in Gromacs : conversion of periodic into Ryckaert-Bellemans parameters.
Mu Yuguang (Dr)
YGMu at ntu.edu.sg
Wed Sep 13 11:04:08 CEST 2006
That's why I use a second step to modify the created top file to add
such specific dihedral angle explicitly in the top file.
>I have noticed that both in the Yuguang Mu's and the Mark Abraham's
>the periodic parameters of dihedral angles have been converted into
>Ryckaert-Bellemans ones. I have tried to find more info about this in
>CHARMM and Gromacs documentations but I have not found much. Why
>this conversion should be done since the periodic potential is
>in both force fields? My problem is that several dihedral angles cannot
>easily converted in RB parameters since their multiplicities is equal
>and the RB potential implemetation is limited to 5 constants.
[ Nicolas Sapay Ph.D. ]
University of Calgary, Dept. of Biological Sciences
2500 University Dr. NW, Calgary AB, T2N 1N4, Canada
Tel: (403) 220-6869
Fax: (403) 289-9311
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