how to use lammps file to do bond IBI

[Gaoge Zhao]

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!

[Christoph Junghans]

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 votca+un...@googlegroups.com.
> 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