[AMBER] Create EtOHbox

From: Mattei, Alessandra <ale.mattei.uky.edu>
Date: Tue, 1 Feb 2011 17:43:45 -0500

Dear Amber users,

I would like to run a simulation of an organic molecule in ethanol. First I have to create an ethanol box, but in the amber library I could not find etoh.off. In addition, I think I need frcmod.etoh.
I found tripos2.mol2 file and I should convert it to etoh.off. Could you please give me directions how to do that? Once I have etoh.off, how can I create frcmod.etoh which contains parameters for ethanol in order to be able to solvate the molecule in ethanol?

Thanks in advance for your help.

Alessandra Mattei
Department of Pharmaceutical Sciences
University of Kentucky
Lexington, KY 40536
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Received on Tue Feb 01 2011 - 15:00:04 PST
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