Franz Waibl

icon company ETH Zürich icon location Zurich icon location Postdoc in computational chemistry at ETH Zurich, specializing on the prediction of physical properties of drug-like molecules.

Results 3 comments of Franz Waibl

PDB format output with numbers as chain ID

Ok. Thanks for the info, I'm looking forward to the new version. Until then, I can work around it.

Is reference to bulk water energetics done automatically in CPPTRAJ GIST?

Hi, the bulk density is used to scale the oxygen and hydrogen densities, and also in the entropy calculation, basically to define the entropy of bulk water. But AFAIK it...

Create tutorials for GIST

We are actually working on a tutorial for GIST together with @tkurtzman. We don't know yet how much of the new functionality (different solvents etc.) will be included in the...