[gmx-users] conversion between harmonic bonds/angles and GROMOS96 bonds/angles

Michael Feig 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
GROMOS96 bond 

potentials vs. standard harmonic potentials.


Any insights? 


Thanks, Michael.


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