Re: [votca] Kirkwood–Buff Integrals for Finite Volumes

2016-10-03 15:43 GMT-06:00 Vitalie Botan : > Dear VOTCA Community, > > this post is primarily addressed to the development team, but could be of > interest for other users. For quite some time now I am struggling with > various sorts of finite-size, phase-space sampling,

[votca] Kirkwood–Buff Integrals for Finite Volumes

Dear VOTCA Community, this post is primarily addressed to the development team, but could be of interest for other users. For quite some time now I am struggling with various sorts of finite-size, phase-space sampling, poor long-ranged RDFs etc. effects, which all inevitably result in the

Re: [votca] Pressure correction

2016-10-03 11:31 GMT-06:00 Chang Woon Jang : > Dear Votca Users, > > > I have a question about the simple pressure correction method. I have > changed the scaling factor during the IBI to see whether the pressure is > converged or not. Initially, the pressure is

[votca] Pressure correction

Dear Votca Users, I have a question about the simple pressure correction method. I have changed the scaling factor during the IBI to see whether the pressure is converged or not. Initially, the pressure is getting close to target pressure, then the pressure is fluctuating about +/- 100 over