doing this is probably fine. there may be special systems that would need
PBC considered in parameter development, but I can't think of any other than
pure liquids such as water.
On Wed, Sep 7, 2011 at 12:24 AM, jun kit <klorin2002.yahoo.co.uk> wrote:
> Dear Amber Users and Devs,
>
>
> I have a novel sample of molecular crystal. Can I still parameterize the
> force field like the way we used on lipid? E.g. find the resp charge using
> Gaussian, and using antechamber and tleap. Should I load the molecular
> crystal in Gaussian as free molecule or confine it with PBC, will the
> conventional way of charge fitting methond will work on periodic system?
>
> Regards
> Min
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Received on Wed Sep 07 2011 - 04:30:04 PDT
