Re: [votca] LAMMPS Angle Potential in Degrees

Hi Christoph, Thanks for pointing me to these threads and the code. I was trying to find it. I didn't realize that's what you changed above for the angle. I'll take a look and see if I can get it worked out. It looks like it's all there already just needs tweaked a bit. I think the bond

Re: [votca] LAMMPS Angle Potential in Degrees

2017-02-13 18:24 GMT-07:00 Joshua Moore : > Hi Christoph, > > Thanks again for your quick message. > > It seems to run ok after the update. > > However, I think the forces are not correct in the LAMMPS table files. I > might be mistaken. > > I'm attaching the input files needed

Re: [votca] LAMMPS Angle Potential in Degrees

Hi Christoph, Thanks again for your quick message. It seems to run ok after the update. However, I think the forces are not correct in the LAMMPS table files. I might be mistaken. I'm attaching the input files needed to generate the run with (toVotca.tar.gz) csg-inverse --options

Re: [votca] LAMMPS Angle Potential in Degrees

2017-02-13 14:06 GMT-07:00 Joshua Moore : > Thanks. I see now in step001. It does convert the table_a1.pot file as you > said. > > The issue seems to be that the LAMMPS potential file generated converts the > min/max from radians to degrees, but the 0.01 isn't converted, > so

Re: [votca] LAMMPS Angle Potential in Degrees

2017-02-13 13:43 GMT-07:00 Joshua Moore : > Hi Christoph, > > Thank you for the quick reply. Maybe I am not setting something right in > the settings.xml file, because the angle.pot file in step000 is still from 0 > to 3.1415. Also my target distribution function is from 0 to

Re: [votca] LAMMPS Angle Potential in Degrees

Hi Christoph, Thank you for the quick reply. Maybe I am not setting something right in the settings.xml file, because the angle.pot file in step000 is still from 0 to 3.1415. Also my target distribution function is from 0 to 3.1415 in radians, calculated with csg_stat. Do I need to convert

[votca] LAMMPS Angle Potential in Degrees

Hello, How do people handle the fact that the LAMMPS angle potential is in degrees and not radians? If I convert the angle distribution to degrees, will csg_inverse calculate the correct comparison? Thanks. Josh -- You received this message because you are subscribed to the Google Groups