[MMTK] is MMTK a superset of MDTools?

Konrad Hinsen hinsen@cnrs-orleans.fr
Wed, 16 Jun 1999 15:16:29 +0200


> The details specific to the CHARMM, version 22 parameterization can be found
> in:

Thanks for the info; I knew about the paper but not about the supplementary
data. It might help to figure out what the individual number in the parameter
files really mean.

I didn't read the article very carefully, but at first glance I don't
find all the relevant information. The tricky part with such force
fields is finding all the bonded terms for a given system. To quote an
example about Amber94, I had to search carefully before finding recipe
for assigning the four atoms in an improper dihedral to the formula;
there are three equally plausible ways, but only one of them is
"right". It turned out that I had to order the atoms alphabetically by
atom type! Such details don't normally appear in publications.

Konrad.
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