Frederic Vellieux

4 Questions 24 Answers 0 Followers

Questions related from Frederic Vellieux

Help with ShelxL input file?

Hi folks, I am a protein crystallographer. A colleague of mine (chemist) obtained some processed diffraction data together with a "SHELXS" solution. So she turned to me for help to follow this up....

12 March 2024 1,287 0 View

Charmm-gui and "skipped empty mol2 file" problem, how to solve it?

Hi, We have to perform MD simulations on a limited number of protein:ligand complexes. Since we aren't MD specialists we are trying to use charmm-gui.org to make the work easier. The input pdb...

28 October 2023 2,532 1 View

How to get BIOVIA to regognize that part of my PDB file contains a ligand (and define it as such)?

Folks: I have tried to contact the BIOVIA DiscoveryStudio support team, somehow my browser does not allow me to open their "contact form". I am trying to visualize and perform an analysis on...

04 July 2023 584 2 View

Displaying electrostatic potential surface in Avogadro?

Hi all, I was asked to provide figures of the electrostatic potential (mapped to a surface, such as a VdW surface) for several complex small molecules. GaussView allows one to do that provided...

05 August 2021 1,422 6 View