The lab is a place for me to share ideas, tools, tuto­ri­als and the occa­sional exper­i­ments con­nected with my research work, sci­en­tific visu­al­iza­tion etc.

More to come, stay tuned!

Tutorials

Visu­al­izng Mol­e­c­u­lar Prop­er­ties from CPMD Sim­u­la­tions (com­ing soon)

1. Intro­duc­tion
2. Iso­lated water molecule
3. Cal­cu­la­tion of IR spec­tra with VMD IRspec plug-in
4. Bulk water with CPMD
5. Analy­sis of water RDF with g® plug-in