Re: PBC without solvent

From: <>
Date: Tue, 18 Mar 2003 08:21:40 -0800 (PST)

You can set up a "box" in Leap, after you have your
system ready simply do "setbox <unit>" and leap will
setup a minimal box around your unit. You'll have to
edit prmcrd by hand to change the size of the box
if you aren't statisfied with leap's choice (it's the
last line in the file).


On Tue, 18 Mar 2003, Franck Chevalier wrote:

> Good Afternoon,
> I have a new question about using Periodic boundary condition in AMBER
> 6.0. Is it possible to run PBC dynamics without including solvent in my
> input files (.crd and .top)? I would like first to equilibrate my system
> with PBC before adding the solvent (water). I read that the dimensions
> of the box have to be written in the .crd and .top files.
> Could you please help me again ?
> Thanks a lot,
> Franck

James W. Caldwell                         (voice) 415-476-8603
Department of Pharmaceutical Chemistry    (fax)   415-514-3866  
UCSF Box 2240                             (email)
600 16th Street
University of California
San Francisco, CA 94143-2240
Received on Tue Mar 18 2003 - 16:53:01 PST
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