On Thu, Nov 21, 2019 at 6:33 AM CHRISTINA-ANNA GATSIOU <[email protected]> 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 afraid that there > might be a bug there. Is this something fixed in the latest VOTCA release. > Please find attached my potential file for the dihedral, the inverse.log and > the settings.xml. I ran: $ csg_call --options settings.xml --ia-name C1-EO-EO-EO --ia-type dihedral convert_potential lammps C1-EO-EO-EO.dist.tgt foo.pot outside to csg_inverse to reproduce the issue, but it didn't show up, so I believe this was fixed by: https://github.com/votca/csg/pull/202 Let me know if it didn't! (And if so please attach C1-EO-EO-EO.pot.cur).
Btw, what version of VOTCA are you using? Christoph > > Thanks in advance, > Christianna > > PS. In the highlighted line I believe the step is in degrees and the range in > radians. > > Running subscript 'table_linearop.pl --on-x C1-EO-EO-EO.pot.cur > C1-EO-EO-EO.pot.scale.Cj25u 57.2957795 0' (from tags table linearop) dir > /opt/Scienomics/V > OTCA/share/votca/scripts/inverse > table_linearop.pl: C1-EO-EO-EO.pot.cur to C1-EO-EO-EO.pot.scale.Cj25u with x' > = 57.2957795*x + 0 > Running critical command 'mktemp C1-EO-EO-EO.pot.smooth.XXXXX' > Running critical command 'csg_resample --in C1-EO-EO-EO.pot.scale.Cj25u --out > C1-EO-EO-EO.pot.smooth.Ht0SG --grid -3.14:2.86479:3.14' > Running critical command 'mktemp C1-EO-EO-EO.pot.extrapol.XXXXX' > Running subscript 'potential_extrapolate.sh --type dihedral > C1-EO-EO-EO.pot.smooth.Ht0SG C1-EO-EO-EO.pot.extrapol.rE0wI' (from tags > potential extrapolate) > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/b64fd306-d19a-472c-a52f-9b0ef9eb5884%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5J-7wF_gkfySj-7FKvpwaW0%2BpgQ6uA5uhFTEi4AWYuzw%40mail.gmail.com.
