[gmx-users] A question on using g_density for electron densities.
leehk at umich.edu
Mon Mar 1 19:05:01 CET 2004
I'm trying to analyze electron density of my systems, but I couldn't
find enough answers in gromacs homepage. Therefore, I have some
1) When I used -ed option, I got an error like "Fatal error: Invalid
line in datafile at line 1".
I made electrons.dat file like below. (let's say that the number of
atoms are 85)
and so forth......
Is there something wrong with this? If so, could you show me short
examples like a simple water box (3atomnames, OW, HW1, and HW2) ??
2) I'm wondering if I need to write down all the atomnames and # of
electrons. I'm using 25 residue protein, therefore do I need to put all
the atomnames of those residues into electrons.dat by hand?
Thanks for your help in advance.
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