Re: leap remove command

From: darden <>
Date: Sun, 16 Mar 2003 16:26:02 -0500 (EST)

I've used a painful trial and error method of changing the solvatebox
parameters in leap to get the right number of waters. Its ugly but I don't
have a better idea.
Tom D
 On Fri, 14 Mar 2003, CUI, Guanglei wrote:

> Dear amber users,
> I'm trying to create a solvated system in leap to match a previously
> created restart file. However, leap added two extra water molecules.
> Is there a way to safely delete them? I tried 'remove' command, but
> the following MD (a free energy perturbation) generated lots of
> vlimit warning. Any suggestions? Thanks in advance.
> regards,
Received on Sun Mar 16 2003 - 21:53:01 PST
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