[gmx-users] Box size for decoupled molecule in NpT ensemble

Andreas Mecklenfeld a.mecklenfeld at tu-braunschweig.de
Mon Feb 29 17:40:48 CET 2016

Dear Gromacs-users,

I've a question regarding Gibbs free energy simulations. As the volume 
can fluctuate in the NpT-ensemble and is an extensive quantity, I do 
expect an intrinsic volume for the decoupled solute in the gas phase. Is 
there any chance to display this value?


M. Sc. Andreas Mecklenfeld

Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany

Tel: +49 (0)531 391-2634
Fax: +49 (0)531 391-7814


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