Re: Superctitiacal CO2

From: Leonardo G. Trabuco (
Date: Wed Jun 14 2006 - 13:14:57 CDT

On Wed, Jun 14, 2006 at 04:58:58PM +0200, linefinc wrote:
> Hi
> I work on a simulation of supercritical CO2 bat I have same problem.
> I generate the solvent box with packmol. The solvent box is a cubic
> box 36x36x36 with 300 molecules of CO2. I generate with success the
> pdb e psf with psfgen. When i run namd it told me this below. I can't
> expand the box.

I'm not sure what error you got. What exatcly is the problem? Does it
occur during minimization or equilibration? In which ensemble are you
trying to run your simulation?


Leonardo Giantini Trabuco
Ph.D. candidate
Center for Biophysics and Computational Biology
University of Illinois at Urbana-Champaign

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