Thread: [Apbs-users] energy discrepency?
Biomolecular electrostatics software
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From: Frank D D. <fr...@it...> - 2005-07-27 19:11:17
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Hi All, I just ran a solvation calculation on a small molecule (21 atoms) and asked the program to return total electrostatic potential energy and per-atom electrostatic potential energy. When I added up the per-atom energies, they did not equal the total energy. Is this normal or do I need to relearn common addition. If this is normal, why is the summation approximately 249 KJ/mol greater than the total. Thanks in advance. "A hard life is not one full of trial and rigor, but one bereft of option and opportunity" Frank Ducheneaux California Institute of Technology Division of Chemistry M/C 127-72 Pasadena, CA 91125 626-395-2844 (office) 626-226-6960 (home/cell) |