Hi, To learn VOTCA, I am trying to reproduce the water potential as in the original VOTCA paper, using IBI (Ruhle et al., J. Chem. Theory Comput., Vol. 5, No. 12, 2009 , fig. 2A). Unfortunately it seems that I can't. The RDF converges very quickly and very well, but the potential is completely different from the one of the paper. This happens even with the tutorial files (v. 1.2.2)
See here for an example of what I mean: http://imgur.com/a/c74Yw I am using Gromacs 4.5.5 single precision. The only difference in the settings file from the tutorial is where I specify the name of the binaries. The settings.xml is attached. The trajectories at each step seem healthy, visually. What can I do to troubleshoot this? Thanks, Massimo -- You received this message because you are subscribed to the Google Groups "votca" group. To view this discussion on the web visit https://groups.google.com/d/msg/votca/-/BmWtWnAu8lQJ. 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.
settings.xml
Description: XML document
