Hi, I am trying to produce potential functions for bonded interactions using a Boltzmann inversion. For many of the angles, I can fit quadratic functions which is fine. However there are a few angles which I will need to use a tabulated potential which I will be feeding into Gromacs so I need to produce xvg tables for these.
The problem is that when I try and resample the potential so the it ranges from 0 to 180 degrees (which Gromacs requires), the potential changes completely. The command I entered was: csg_resample --in P01-P02-P03.pot --out P01-P02-P03-resample.pot --grid 0.0:0.1:3.14159 Any help would be greatly appreciated, all I want is to produce the tables to feed into Gromacs as the original potential looks smooth/well sampled enough. Cheers, Dan. -- 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/d/optout.
