A subtle modification to UCSF Chimera's MD Movie extension to allow the visualization of volumetric data along a molecular trajectory.
It works by patching the original MD Movie and injecting new hooks to open and display the volume surfaces.
There's only one:
- Load a volume file for each frame, in every format supported by Chimera.
- If you download Multiwfn separately, it will also convert wavefunction files for you automatically.
While the original MD Movie extension is meant to load and play molecular dynamics simulation, which can be very long, this modification should be used with care: loading a volume for each frame is not very RAM-friendly... :)
The original intention of this tool is to create animation of electron density along a QM optimization or scan, but maybe you can use it for other purposes.
Together with the extension, a couple of scripts are included:
com2xyz.py: converts Gaussian input files (.com) to simple xyz files, so you can display the trajectory with MD Movie XYZ native support.wfnmovie.py: converts wfn to cub/pdb pairs, loads them into Chimera and generates a movie out of it. You should probably create a copy and edit the commands to achieve a good point of view. If specified, the movie won't be generated so you can use it as a batch WFN converter suitable for MD Movie visualization. This especially useful if the number of wfn files is large.