David Rosenberger
David Rosenberger
It seems that sth. went wrong already after the 1st update of B-B. The potential well is about -25 (if I interpret the scales correctly). That is too attractive. This...
Yeah , the 1.6 container still has the following bug: https://github.com/votca/csg/issues/577. So 1.5.1 is a better choice.
@marvinbernhardt you could also try to increase r_0 from 0.31 to 0.32 or 0.33 for the B-B interaction. I did some tests with shorter trajectories and that has improved the...
In the original VOTCA paper there is no data for IMC and propane. So not sure, how well that example actually worked. Maybe @junghans knows more. So I'd try to...
@sokrypton I have noticed that this error message pops up if a custom pdb is provided with pdb-id="none". If a pdb ID is provided and the file is fetched from...