[gmx-users] Ryckaert-Bellemans and OPLS constants
klyang at che.wisc.edu
Tue Apr 22 17:11:01 CEST 2003
Since R-B is defined in the "polymer convention" while GROMACS is
defined in the "protein convention". Do I have to multiply every
coefficient Cn by (-1)^n again or this has been done in the GROMACS. In a
word, C1 should be 12.16 or -12.16 in GROMACS?
Another problem happened when I tried to convert the OPLS potential
to R-B constants. According to GROMACS manual page 62, C1= 0.5(3V3-V1), but
I found that I have to use -0.5(3V3-V1) to get good resutls. Does anybody
ever wonder the same problem?
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