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

Thanks! I've already tried it, for me the convergence is still a problem and CIBI doesn't seem to improve it. Actually in one case the error is even larger than with standard IBI, but it's all due to problems with distributions. Anyway, thanks for the help. --Vitalie On Monday, October 10,

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

2016-10-05 9:46 GMT-06:00 Christoph Junghans : > 2016-10-05 1:29 GMT-06:00 Vitalie Botan : >> Does it have any parameters to play with, like integral cutoff, fudge factor >> etc.? Or in the current version it is all fixed to the values mentioned in >>

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

2016-10-05 1:29 GMT-06:00 Vitalie Botan : > Does it have any parameters to play with, like integral cutoff, fudge factor > etc.? Or in the current version it is all fixed to the values mentioned in > the paper? No, the beauty is that C-IBI is parameter-free. However, you

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

Does it have any parameters to play with, like integral cutoff, fudge factor etc.? Or in the current version it is all fixed to the values mentioned in the paper? --Vitalie On Tuesday, October 4, 2016 at 5:19:42 PM UTC+2, Christoph Junghans wrote: > > See Fig. 8 of

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

2016-10-04 3:54 GMT-06:00 Vitalie Botan : > Hi Christoph, > > thanks for the reply, I am definitely going to try it the next days and will > let you know if it helps or makes any sense at all to implement. BTW, if you > already mentioned C-IBI (also announced in 1.4

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

Hi Christoph, thanks for the reply, I am definitely going to try it the next days and will let you know if it helps or makes any sense at all to implement. BTW, if you already mentioned C-IBI (also announced in 1.4 release), do I need any special commands/tags in the settings.xml for this

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