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

[Michael Feig]

I am interested in converting between GROMOS96 bond/angle potentials and
standard

harmonic potentials. The GROMACS manual (version 4) suggests formulae for
doing

so (Eq. 4.38 and Eq. 4.53). However, I am having trouble understanding where
these

come from and find that they seem to give rather poor approximations for the
conversions.

It seems that much more accurate (but somewhat more complex) conversion
expressions 

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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