Dear Amber users,
I would like the charge relocation featured in Amber 12 and I have looked to the following examples provided in Amber 12 distribution:
$AMBERHOME/test/crg_reloc/water/cr.in
in this example is one solute atom Mg in 482 waters...
the file cr.in shows charge relocation being defined between atom 1 and waters ...
it seems no water -water charge relocation was define already
if I have only a water box that I want to apply this scheme of charge relocation ... how could I possibly generate this cr.in
please any help ...
I would like to use this feature for a bulk system of cyanobiphenyl
many thanks
Fatima
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Received on Tue Mar 05 2013 - 06:00:04 PST
