AMBER Archive (2007)

Subject: Re: AMBER: setbox command error

From: priya priya (priyaanand_27_at_yahoo.co.in)
Date: Tue Aug 14 2007 - 03:58:40 CDT

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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