On 3/7/13 11:14 AM, George Patargias wrote:
Hello
In the g_density manual it is mentioned that
"When calculating electron densities, atomnames are used instead of types,
this is bad"
So what should be included in the electrons.dat file. The unique atomtypes
of the group or all the atomnames of this group?
There is a very primitive example of what the electrons.dat file should look
like in the help description. You should use atom names, not types, just as the
message says. Each line describes the number of atoms around each atom, not
groups of atoms.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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