[gmx-users] Problems with g_density...
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?
> Chris Curtis
> Illinois Institute of Technology
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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