[AMBER] how to Neutralize system automatically?

From: Albert <mailmd2011.gmail.com>
Date: Fri, 27 Jan 2017 11:00:37 +0100


I've got hundred of compounds to be simulated in Amber. I would like to
automatize the system building procedure. However, each ligand contains
different total charge. I am just wondering is there any command line or
options in Amber to neutralize the charge automatically? Currently, I
have to first run "charge" command, then add ions according to the results.

Thx a lot


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Received on Fri Jan 27 2017 - 02:30:02 PST
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