[gmx-users] Positive potential energy

Emran Heshmati heshmaty at yahoo.com
Tue May 30 13:34:42 CEST 2017

 Hi allI run two simulations on a 16 aa peptide under the same conditions (forcefield, simulation duration, ...) except the solvent in one of the simulations was TFE instead of water. The potential energy in the TFE containing system was positive (about 140000 Kj/mol), while in water containing system was negative (about -70000 Kj/mol). Is it normal? or some kind of error has occurred?  Best Regards
Emran Heshmati Ph. D.Biophysicist,Computational  Bio-Chemist
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