Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

Hi Christoph, We are using VOTCA-1.4.1. Probably we should switch to the latest version. Best regards, Christianna On Fri, Nov 22, 2019 at 8:41 PM Christoph Junghans wrote: > On Thu, Nov 21, 2019 at 6:33 AM CHRISTINA-ANNA GATSIOU > wrote: > > > > Hi all, > > > > I have come across the same

Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

On Thu, Nov 21, 2019 at 6:33 AM CHRISTINA-ANNA GATSIOU wrote: > > Hi all, > > I have come across the same problem with angles, dihedrals in IBI/LAMMPS. My > settings.xml input is in radians but there seems that some weird conversions > to degrees in the potential postprocessing scripts. I am

Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

2017-03-07 9:12 GMT-07:00 Joshua Moore : > Nevermind. That was in my original distribution, so VOTCA was inverting it. > > How can you measure the dihedral distribution during the IBI without having > a discontinuity at the end? Otherwise the dpot would try to include this >

Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

Nevermind. That was in my original distribution, so VOTCA was inverting it. How can you measure the dihedral distribution during the IBI without having a discontinuity at the end? Otherwise the dpot would try to include this discontinuity. Do you measure just a bit less than 3.1415? On

Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

The current calculation is causing a discontinuity in the dihedral at the ends, and I think this is occasionally leading to issues in the simulation, at least I think this is the reason. Please see attached. Do we need to add back in the end calculation as you were mentioning? Maybe that was

Re: [votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

2017-03-04 11:26 GMT-07:00 Joshua Moore : > 1) Angles > > I realized I was not using the development version. Sorry about this. This > issue seems to have been corrected in the development version. I'm still > not exactly what the change was to fix this, but it is correct in

[votca] Re: Angle and Dihedral Issues with IBI and LAMMPS

1) Angles I realized I was not using the development version. Sorry about this. This issue seems to have been corrected in the development version. I'm still not exactly what the change was to fix this, but it is correct in the development version. 2) Dihedrals I found two issues a) In