AMBER Archive (2007)

Subject: Re: AMBER: setbox command error

From: priya priya (priyaanand_27_at_yahoo.co.in)
Date: Tue Aug 14 2007 - 01:42:45 CDT

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" <case_at_scripps.edu> 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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