[gmx-users] Pressure coupling constants

Hi all I am using NPT ensemble to relax a highly compressed system. I find that the way it relaxes depends on the pressure coupling constant ( berendsen barostat). My question is if the choice of the coupling constant would depend on the system conditions? The compressed system would tend to at ex

Re: [gmx-users] Pressure coupling constants

Hi Thanks a lot. But if one wants to simulate the sudden expansion (in a crude way ,of course) smaller coupling constant would be more appropriate. Isn't it? santo - K. P. Santo Post doctoral fellow Department of Chemistry University of North Carolina at Chapel Hill Chapel Hill, NC, USA -- V

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

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 GROMAC