Re: [gmx-users] Pressure coupling constants

got you. Thanks again! Santo - K. P. Santo Post doctoral fellow Department of Chemistry University of North Carolina at Chapel Hill Chapel Hill, NC, USA -- View this message in context: http://gromacs.5086.x6.nabble.com/Pressure-coupling-constants-tp5013292p5013308.html Sent from the

Re: [gmx-users] Pressure coupling constants

The most physical thing would be to prepare a system in a small NVT box, then make the box bigger along one dimension, then do an NVT simulation of that system and see what happens along that dimension over time. Barostats are simply not designed to do nonequilibrium right. They magically create

Re: [gmx-users] Pressure coupling constants

guess that right! but why do you think NVT scaling of velocities is physical which should also affect the non-equilibrium expansion process? thanks in advance Santo - K. P. Santo Post doctoral fellow Department of Chemistry University of North Carolina at Chapel Hill Chapel Hill, NC, USA --

Re: [gmx-users] Pressure coupling constants

You're right, NVE would probably be better! Otherwise, you would not get expansionary cooling. On Thu, Dec 12, 2013 at 7:08 PM, kpsanto santo...@gmail.com wrote: guess that right! but why do you think NVT scaling of velocities is physical which should also affect the non-equilibrium expansion