[gmx-users] Charging one layer of 3-layer slabs
SH650742 at DAL.CA
Thu Jul 10 21:00:21 CEST 2008
I am simulating 3 graphite slabs and I just want to charge one of them .
I edited the .itp file for the graphite slabs and I add some charges (negative
My problem is that I don't know how to specify that these charges just belong to
the first layer of three layers.
I was thinking may be I can categorized the slabs graphite molecules with
make_ndx in 3 different groups and I don't know what to do next.
So I appreciate if anybody can help me ,
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