Re: building general solvent boxes with leap

From: Bill Ross <>
Date: Thu 18 Jul 2002 12:18:57 -0700 (PDT)

One way to build a solvent box is to solvate the
solvent molecule with itself, e.g.

> solvatebox WAT WAT 10

which creates a lattice of WAT molecules. Then run MD
on it as long as you like, e.g. heating it up to 500K
at constant volume then cooling down to 300K at
constant pressure.

>> does anybody know why [WAT216] contains 216
>> molecules,

My guess is that it may be what fit in an initial
20A box, just choosing a round number and given the
CPU power available at the time. It's way too small
to solvate today's molecules, witness the strong
lattice effect, which is why I would disorder it by
running belly before warming up the whole system.

Bill Ross

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Received on Thu Jul 18 2002 - 12:18:57 PDT
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