AMBER Archive (2007)Subject: Re: AMBER: setbox command error
From: Steven Winfield (saw44_at_cam.ac.uk)
Date: Tue Aug 14 2007 - 04:00:39 CDT
I think to rebuild LEaP you need to 'make serial'
Steve
priya priya wrote:
> I am giving the commands what i did for Bugfix.all:
>
> patch -p0 -N -r patch_rejects < bugfix.all
>
> Then for recompiling
> I did
> make clean
> make parallel
>
> But still the error is there in setbox command.
>
> Regards
>
> */Steven Winfield <saw44_at_cam.ac.uk>/* wrote:
>
> Priya,
>
> I reported a similar problem back in December
> (http://amber.ch.ic.ac.uk/archive/200612/0082.html) which was fixed with
> bugfix.25.
>
> Are you sure you recompiled properly after applying the bugfixes?
>
> Steve.
>
> priya priya wrote:
> > Dear Sir,
> >
> > I have tried this commands but still it is creating a box of different
> > dimensions. for example if i give command like:
> >
> > setBox am22 vdw 30.0
> >
> > output is
> > Box Dimension 21.727 29.252 10.217
> >
> > if i give command
> >
> > setBox am22 vdw {30.0 20.9 28.9}
> > it still gives the same dimension box.
> >
> > Please try me the mistake i am doing. I have compiled my Amber9 again
> > after patching Bugfix.all
> >
> > reagrds
> >
> >
> > */"David A. Case" /* wrote:
> >
> > On Mon, Aug 13, 2007, priya priya wrote:
> >
> > > setBox am22 vdw [30.0]
> >
> > use either something like this:
> >
> > setBox am22 vdw 30.0 (for isotropic box)
> >
> > or
> >
> > setBox am22 vdw { 30.0 29.5 33.4 } (for anisotropic box)
> >
> > ...good luck...dac
> >
> >
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