Re: [AMBER] positive free energy

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 20 Aug 2014 18:29:46 -0400

On Wed, Aug 20, 2014 at 5:45 PM, Vlad Cojocaru <
vlad.cojocaru.mpi-muenster.mpg.de> wrote:

> Maybe its worth mentioning in this thread that changing from inp=2 to
> inp=1 also involves changing other parameters such as cavity_surften and
> cavity_offset.
>

‚ÄčThose changes _should_ be handled automatically (i.e., the cavity_surften
and cavity_offset defaults depend on the value of inp), but in general I
agree it is good practice to be explicit.‚Äč

All the best,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Aug 20 2014 - 15:30:02 PDT
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