[gmx-users] conversion between harmonic bonds/angles and GROMOS96 bonds/angles
feig at msu.edu
Mon Dec 28 14:34:45 CET 2009
I am interested in converting between GROMOS96 bond/angle potentials and
harmonic potentials. The GROMACS manual (version 4) suggests formulae for
so (Eq. 4.38 and Eq. 4.53). However, I am having trouble understanding where
come from and find that they seem to give rather poor approximations for the
It seems that much more accurate (but somewhat more complex) conversion
can be derived but I am wondering whether I do not fully understand the
potentials vs. standard harmonic potentials.
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