I saw a huge change when I moved the whole potential of 1kj/mol so above cut off the potential goes to -1 kj/mol never reaching zero. My CG distributions are very close to atomistic and stopped converging... they have the same shape though. I moved one potential and got better results but manually it can be a pain.
Steven W dniu czwartek, 22 sierpnia 2013 16:30:07 UTC+1 użytkownik Christoph Junghans napisał: > > 2013/8/22 <[email protected] <javascript:>>: > > Dear Users, > > > > I have one of my potentials in table_B_B.xvg. I wish to move the whole > > potential of 1 kj/mol down to see how will that affect other > distributions. > > Which tool can I use to also have derivatives in the last column? > What is the point for this exercise? I can tell you right now, it will > have no effect. > > If you subtract 1 kj/mol from the potential, the forces will be same > and hence the distributions as MD is purely force driven. > > Christoph > > > > Steven > > > > -- > > 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > Visit this group at http://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/groups/opt_out. > > > > -- > 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
