Re: [votca] csg_boltzmann question and tabulated potential file from it

2015-10-09 12:33 GMT-06:00 Chang Woon Jang : > Dear Christoph Junghans, > >Can I use csg_inverse for getting bonded and non-bonded potentials > instead? Yes! Actually csg_inverse does iterative Boltzmann inversion of which calculating potentials is a part of. > > In

Re: [votca] csg_boltzmann question and tabulated potential file from it

Dear Christoph Junghans, Can I use csg_inverse for getting bonded and non-bonded potentials instead? In the ibi and ibi_bonded of hexane example, it looks like csg_inverse needs settings.xml if bonded and non-bonded target distributions exist. I ran ./run in the ibi and ibi_bonded

Re: [votca] csg_boltzmann question and tabulated potential file from it

2015-10-07 12:57 GMT-06:00 Chang Woon Jang : > Dear VOTCA users, > >I am getting used to use VOTCA now. I have a question about tabulated > table generated by csg_boltzmann tool. > >In my system, there are two bead types, A and B. Therefore, I generated >

[votca] csg_boltzmann question and tabulated potential file from it

Dear VOTCA users, I am getting used to use VOTCA now. I have a question about tabulated table generated by csg_boltzmann tool. In my system, there are two bead types, A and B. Therefore, I generated A-B-bond.txt using the following command. csg_boltzmann --top topol.tpr --cg TGDDM.xml