On Tue, Apr 16, 2013, James Starlight wrote:
>
> thank you for your response! The main issue why I've decided to switch from
> sqm is that the topology with not integer charge was producing during
> parametrization of large ligand (~60 atoms).
We would need details here. 60 atoms should not be too large, and I've not
seen topologies that don't have integer charges. So we would need to know
exactly what you did, at what stage you have non-integers, etc. It is not
completely clear from your post that the problem is with sqm, for example.
(e.g. there could be a bug in the bcc part of the procedure.)
...dac
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Received on Tue Apr 16 2013 - 05:00:04 PDT
