[gmx-users] Problems with g_density...

David spoel at xray.bmc.uu.se
Thu May 22 21:04:01 CEST 2003

On Thu, 2003-05-22 at 20:31, curtchr1 at iit.edu wrote:
> Hello all,
> I am currently having some troubles with g_density.  My problem is this.
>  I have two trajectories, md_b and md_60, and I run g_density on them in
> the following manner:
> g_density -f md_b -s md_b -n popc -ed -ei popc -sl 170 -d Z -o ...
> g_density -f md_60 -s md_60 -n popc -ed -ei popc -sl 170 -d Z -o ...
> where I have created my charge data file, -ei popc, by hand.  In the case
> of md_b, I get results plotted over my box size, 10 nm, but in the case
> of md_60, the box size is extended to 52 nm.  I have checked both of the
> original *.gro files from which these trajectories were generated, and they
> both have identical box sizes.  Is there something else I am missing?  Thanks
> for any help.
Have you checked the box in the energy file? 
> Sincerely,
> Chris Curtis
> Illinois Institute of Technology  
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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