Re: Re: AMBER: Fwd: SCC convergence failure in QM-MM DFTB

From: Gustavo Seabra <>
Date: Mon, 27 Aug 2007 16:50:40 -0400

One thing that I forgot to mention:

> Should no mistake arise from what I have done (which is very unlikely, I
> admit), I dare suggesting: why not provide a patch for DFTB/PME in order to use
> solvatebox with Amber9, [...]

SolvateBox is a Leap command, and has nothing to do with sander or
DFTB. You can use it to create your system, and still run the QM/MM
calculations with no problem.

Ewald and PME are methods that can be used to treat long-range
electrostatics during the simulation, and are not related to
SolvateBox. Those are completely different issues. You *can* use a
solvent box in DFTB simulations in Amber9, but you *cannot* use Ewald
or PME for the long range electrostatics, and so you just need to use
a larger cutoff.

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Received on Wed Aug 29 2007 - 06:07:28 PDT
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