[AMBER] NAB: pbc calculations available after all?

From: Josh Berryman <the.real.josh.berryman.gmail.com>
Date: Mon, 26 Jul 2010 14:06:20 +0200

Hello everyone... I am trying to build a NAB application, and am prepared to
extend it a little bit to add PBCs if needs be; but I notice that with the

#define MM_OPTIONS ("gb=0, cut=12.0, tautp=24, temp0=300.0, ntpr=1,
ntpr_md=1, ntwx=10")

That periodic imaging does actually seem to work already, albeit for the
solvent only (which is fine if the solute stays centred). *nbond_box* and *
nblist_box* are the functions called,
and to a cursory check everything seems fine.

The documentation says that:

"periodic simulations are not (yet) supported" ... does that mean that they
are there, but undocumented, or that there is some serious pitfall waiting
for me if I run this kind of calculation?

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Received on Mon Jul 26 2010 - 05:30:03 PDT
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