Subject: RE: Solvate in ArgusLab

From: "Mark Thompson" <mark-.at.-arguslab.com>
Date: Tue, 23 Nov 2004 12:33:05 -0800

Hi Jim,

Sorry about that.  Solvate is a command that must have sneaked into the last
version.  It is used in the ArgusLab molecular dynamics and free energy
codes that I run in the research version (I've never released the MD code to
end users since I have not figured out a way to make it relatively easy to
set up and analyze results).

For now, I'd simply ignore the command since the solvent templates are not
present in your installation.

Cheers,
Mark
Seattle

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request-.at.-ccl.net]On
Behalf Of Jim Kress
Sent: Friday, November 19, 2004 8:45 AM
To: chemistry-.at.-ccl.net
Subject: CCL:Solvate in ArgusLab

In the latest version of ArgusLab there is a 'solvate' command under the
Tools menu.  Anyone know how to use it?

When I load a molecule and then issue the solvate command, I get an error
message and then the program hangs.

Jim

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