Hi, as I see it the default --shift option in the table conversion causes the problem (it shifts all potential values by the 10^14) factor as you have very high forces and thus potential energies at the "left" border of your table.
I tried the following commands and it seems to work: csg_call table integrate A-B-A.force A-B-A.pot csg_call table linearop A-B-A.pot A-B-A.pot -1 0 csg_call --ia-type angle --ia-name A-B-A --options settings_convert_table_angles.xml convert_potential lammps --no-shift --clean A-B-A.pot A-B-A.table with the settings file I attached. The --no-shift option prevents the unwanted shifting. (As I see it, in case you want to run the simulation with lammps you should scale your potential file A-B-A.pot before! you call the "convert_potential lammps" command as this command outputs the table in the right format and converted to degrees, but does not correct for the different units in GROMACS and LAMMPS. Though, if you use lammps units real (energy kcal/mol, .... )you have to scale the potential values by 0.239006 before by e.g. runninh csg_call table linearop A-B-A.pot A-B-A.pot_scaled 0.239006 0 and then running csg_call --ia-type angle --ia-name A-B-A --options settings_convert_table_angles.xml convert_potential lammps --no-shift --clean A-B-A.pot_scaled A-B-A.table afterwards) Best Christoph Am Donnerstag, 18. April 2019 16:07:10 UTC+2 schrieb [email protected]: > > Hi, > > I have been trying to integrate forces and convert potential to lammps > .pot format. I used all the appropriate script but after the conversion to > lammps the potential for angles seem unreasonable. > Very high energy values. Something seems to be going wrong with > potential_shift.pl. I would be grateful if you could share your insights > on this. > > Best regards, > Christianna > > ps. The same thing seems to be happening with Gromacs angle potentials. > -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
settings_convert_table_angles.xml
Description: XML document
