AMBER: build box info for acetonitrile in the simulation with periodic boundary condition

From: Eric Hu <>
Date: Wed, 9 Aug 2006 11:06:30 -0700

Dear amber users

I am trying to use amber 9 to simulate a organic molecule in
acetonitrile. Since ntb requires the box info in the topology file, I
wonder if there is a way to treat acetonitrile as a solvent and use
solvatebox command to add in the topology file in leap. Thanks.

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Received on Sun Aug 13 2006 - 06:07:03 PDT
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