AMBER Archive (2004)

Subject: Re: AMBER: new leap with old gibbs

From: Carsten Detering (detering_at_u.washington.edu)
Date: Tue Apr 06 2004 - 16:48:26 CDT

Dear David,

meanwhile I found out that it is
>set default oldparmtopformat (manual page 69)

'set default gibbs on' does not work and gives the error messages i
described in the previous mail.

MAy I ask why gibbs was not incorporated in the new amber release anyway? I
have tried the new TI feature of sander in amber8 and I have the impression
it is not as 'sophisticated' as the old gibbs..., but I havent tried it in
much detail yet.
will there be a new version of gibbs?

Thanks for your help.

Carsten

----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, April 06, 2004 11:31 PM
Subject: Re: AMBER: new leap with old gibbs

> On Tue, Apr 06, 2004, Carsten Detering wrote:
> >
> > what is the proper usage in xleap/amber8 for the 'set default gibbs on'
> > before the saveamberparmpert command, to use the old gibbs for TI?
>
> set default gibbs on
>
> works for me. Can you double check your typing? Also, note if you are
going
> to "edit" a unit, you will have to enter the perturbed status in the
"unused"
> column; it might be easier to use amber7 leap for gibbs.
>
> ...good luck...dac
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