Hi, sorry for the late reply (due to easter break). Let me have a look at the files and I will come back to you.
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.
