Dear Votca Users,
I am wondering about extrapolating non-bonded and bonded (bond and
angle) potentials from csg_inverse.
For the bonded and non-bonded potentials obtained from *Iterative
Boltzmann Inversion*, they do not have poorly-sampled regions in
table_XXX.xvg files. Those non bonded potentials and forces are smooth and
look similar to Lennard Jones potential curve. Those bonded potential are
also smooth and U shapes. But the forces are look ugly in the side of the
minimum.
Questions?
1. If there are no poorly-sampled regions in both bonded and non-bonded
potentials from csg_inverse, can I just use those potentials for CG
simulations?
2. Do I need to *resample* and *extrapolate* bonded FORCES if those have
poorly-sampled regions?
Thank you very much for your advice.
Best regards,
Changwoon Jang,
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