search

protocaller / ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS
http://protocaller.readthedocs.io
GNU General Public License v3.0
43 stars 15 forks source link

Visualization #40

Closed kexul closed 9 months ago

kexul commented 3 years ago

I'm always frustrated whether the molecule generated is correct. That is:

  1. Is each atom mapping correctly?
  2. Which atoms were perturbated? Were they perturbated as expected?

For this purpose, I wrote some scripts for visualize the resulted Gro and Top file by Plotly.

Here is some screenshots:

GIF 4-28 星期三 19-01-03 mapping