Quoting Jason Swails <jason.swails.gmail.com>:
> On Tue, 2014-05-20 at 11:30 -0400, David A Case wrote:
>> On Tue, May 20, 2014, Gerald Monard wrote:
>> >
>> > As suggested by Jason, you should use some continuum model to
>> > counter-balance the strong intermolecular electrostatic interactions,
>> > but this is not available in sqm afaik.
>>
>> If you set up a "pure" qm system in sander, you can add the GB
>> solvent model.
>> (But the setup is harder than with just sqm itself.)
>
> True, but the thing that prevented me from suggesting this before was
> that the problem was the antechamber step, so we have a little bit of a
> chicken-or-egg problem here. (You can work around this, but it's
> tedious).
... using Gaussian & the building block approach implemented in
R.E.D. Server Dev./PyRED will work for sure...
regards, Francois
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Received on Tue May 20 2014 - 14:00:03 PDT
