Thank you for your efforts on this work! Actually I finally got the up-to-date VOTCA worked a moment ago, and have tested some IBI iterations using the spce lammps example. In this case, it just works well. However, what puzzled me is that how can I write a mapping file like the "hexane.xml" for lammps use, and to calculate the Boltzmann Inversion? Because you know, in lammps data, all atoms are represented as numbers like 1, 2 ... not so well-organized as in gromacs representations. Is there any template or guide I can refer?
Besides, is the --top parameter in commands like csg_boltzmann can just be written as input.data? Considering that almost all such parameter in examples are .tpr, so I wonder whether it could work ... Thanks :) 在 2018年10月15日星期一 UTC+8下午11:27:28，Joshua Brown写道： > > Hi, > > Also, if you have any trouble with the parser let us know, I implemented > the lammps data reader but it has not been heavily tested. > > On Monday, October 15, 2018 at 5:23:52 AM UTC-6, [email protected] > wrote: >> >> Hi, >> >> I am trying to use VOTCA to realize the Boltzmann Inversion method to >> generate some bond or angle potentials. However, my equilibrium >> configuration is calculated from LAMMPS. So I wonder whether I could use >> directly the lammps data file or make a special xml file to accomplish my >> goal? Or maybe make a bit modifications in the original codes? >> >> Thomas Meng >> > -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
