On Tue, Jun 18, 2013, Chris Moth wrote:
>
> I also note that the NPRO charges are still not integral in Amber 12,
> and there are several emails on the reflector about that, going back to
> 2009.
>
>
> The total charge of PRO should be an integer. The correct charges of H2 and
> H3 are both 0.471856.
I'm lost here: this was fixed in Nov. of 2010, far in advance of the release
of Amber12. The files in AmberTools1.5 have this correction, and I think
it is present in all subsequent releases. So, can you be more specific about
exactly which files seem to be in error?
...thanks...dac
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Received on Wed Jun 19 2013 - 05:30:04 PDT
