[gmx-users] charge density
sunnytov at gmail.com
Mon Aug 18 21:58:45 CEST 2008
We have tried to calculate the slab averaged charge density by adding
up all the partial charges and dividing the sum by the slab volume.
The charge density profile along the z axis for a single snapshot of a
trajectory with our method was compared with the profile obtained from
the g_potential tool.
The results from two different methods did not match with small number
of slabs (~20).
Are some other adjustments made before calculating the charge density
in g_potential tool?
Thank you in advance
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