On 8/07/2011 11:06 PM, raghav singh wrote:
Hi Justin, All,
This is my recent log of PDB2GMX command... I have got what I wanted
but I would really appreciate if one you experts have a look and let
me know weather everything is fine.
I have not calculated new charge distribution after removing the
entries for H5T and H3T .. so here I have found non integral charges
on molecule.. (which I am going to do right now).
Non-integral total charges are clearly garbage. This issue is just a tip
of the iceberg of why parameterizing new species is something of an
expert topic.
Mark
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