On Thu, Apr 18, 2019 at 8:07 AM <[email protected]> wrote: > > 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. The forces are really big as well, so there seems to be a problem with the system itself.
I cc'ed the other Christoph, he implemented that feature and might have a better idea, what went wrong. Christoph > > 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. -- 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 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.
