Am 20. Dezember 2011 03:49 schrieb Javier Ramos <[email protected]>: > I am trying to perform the simulation with the propane example in the > tutorials. I have two questions concerning the table_a1.xvg file > containing the tabulated potential. > > i) The second column contains the potential, I am assuming that the > units are in kJ/mol (gromacs units), is that correct? Yes, correct!
> ii) The third column (force) is zero in the whole angle interval. > Why? Gromacs calculates the forces internally if all forces are zero. In case you give forces, it will warn you if the force deviate too much from the calculates ones. A side note: VOTCA (csg_boltzmann,csg_stat) calculates in rad, while gromacs uses degree. Christoph > > Best regards, > Javi > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
