On Thu, Nov 19, 2020 at 9:17 PM Gaoge Zhao <[email protected]> wrote: > > Hello everyone: > I wanna to do bond IBI through lammps, however, I have not understand how > to defined the bond and angle connect just through lammps file. When using > csg_map, it may be inevitable needed gromacs software. For myself, I have > already get coarse-grained pdb through other software, then could I just > provide the coarse-grained data file, pdb file and in file to simulate the > bond and angle IBI? > Have someone who have success simulate it using lammps? > Thanks for everyone give me some advice. > Best wishes!
You can a.) use an xml as the topology file or b.) provide a 1:1 mapping that defines the bonds. Christoph > > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/9a3b238a-d402-4dc3-be30-0a20faeed55fn%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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 view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4LwJx0AwkgjY%2BPXDfJe5TK5S2Jauv6sHnFe67xLZ66Lw%40mail.gmail.com.
