Hi, 2012/9/12 xiaowu759 <[email protected]>: > Dear votca'ers, > Sorry to post another mail because one failure message was sent to my email > box. Please delete previous one. To repeat my question more clearly, before > running the third step, should I manually change unit from radian to angle? > Yours sincerely, > Chaofu Wu
First of all it depends on the MD program used if you need grad or radian. Votca internally calculates in radian and Gromacs uses grad for the tables. In the development version, convert_potential has an option '--r2d' to convert radian to grad for you, but in 1.2 you will still have to do it manually. see <https://groups.google.com/d/topic/votca/MyhF9sQP1NU/discussion> on how to do it with awk. Christoph > > > > -- > View this message in context: > http://votca.966470.n3.nabble.com/puzzling-about-angular-potentials-tp4024057p4024058.html > Sent from the votca mailing list archive at Nabble.com. > > -- > 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.
