Ángel Piñeiro wrote:
Hi all,
anyone knows how to use (in gromacs) a potential of the type:
U_tors(phi_ijkl) = Sum_n 1/2 k_n [1-cos(n phi_ijkl)]
with n going from 1 to 7?
as far as I saw only the Ryckaert-Bellemans with 6 parameters and a
periodic function are implemented in gromacs. Chapter 4 says something
about this subject and it explains how to translate OPLS in R-B but it
seems that 7 parameters are not included
I am trying to use the force field for perfluoroalkanes published by
Borodin et al in JPCB (106) 2002, 9912.
in the worst case you can add two dihedrals, however n = 6,7 is not
implemented. you can however tabulate this if I'm not mistaken.
Thanks in advance for the help,
Angel Piñeiro.
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