2015-09-17 9:27 GMT-06:00 Daniel Allen <[email protected]>: > 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. See the previous discussion here: <https://groups.google.com/d/topic/votca/fzhw1q_f-q4/discussion>
Christoph > > 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. -- 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/d/optout.
