From: Kristina Furse <>
Date: Fri 22 Nov 2002 15:36:33 -0600

I'm using the following procedure from the LEaP manual to set up a truncated
octahedron periodic box of SPC/E water:

"The normal choice for a TIP3 _solvent_ UNIT is WATBOX216, which is a snapshot
from a room-temperature equilibration for this model. If you want to solvate
with other water models (say TIP4P), try the following: (a) solvate the system
with WATBOX216, using the default TIP3 model; (b) use ambpdb to convert your
prmtop file to Brookhaven for-mat; (c) restart LEaP, choose the TIP4P water
model (instructions are in the Database chapter), then use loadPdb to bring
back in the system you have created."

Steps a-c went fine, but my question is how to get the box information back in
once the system has been reloaded with SPC/E chosen as water model. I imagine
if I were using a regular box, the setBox command would put the box back in
without changing the system. Is there something comparable for solvateOct?



Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
Received on Fri Nov 22 2002 - 13:36:33 PST
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