[AMBER] Regarding energy in mdout file in SANDER

From: aneesh cna <aneeshcna.gmail.com>
Date: Wed, 3 Mar 2010 05:19:33 -0500

Dear Amber users,
                      I am working with Ionic liquids. My system contains
216 molecules in a cubic box and the mdout file ( ~after 250ps) shows total
energy ~ -6000 kcal/mol ( From Amber mail list I came to know that energy
unit in mdout file is kcal/mol, http://archive.ambermd.org/200412/0190.html
). When I simulated another system with half the number of molecules (108
molecules), the mdout file showing total energy of ~ -3000 kcal/mol. If the
unit of energy is kcal/mol, why this difference in energies?.

Thanks in Advance

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Received on Wed Mar 03 2010 - 02:30:04 PST
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