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harryjubb / arpeggio

Calculation of interatomic interactions in molecular structures
http://biosig.unimelb.edu.au/arpeggioweb/
GNU General Public License v3.0
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Default parameters on the webserver vs parameters command line #20

Closed charlieccp closed 3 years ago

charlieccp commented 3 years ago

Hi,

I was wondering which parameters (from the list we can us in the command line) are used when the interactions are calculated on the webserver? i.e. if there is energy minimisation of the hydrogens, how many hydrogen minimisation steps, with which forcefield (MMFF94,UFF or Ghemical), with which method (Distance Geometry, Steepest Descent or Conjugate Gradients), which compensation factor for VdW radii dependent interactions types, which distance cutoff for grid points to be 'interacting' with the entity and finally which pH is set as default?

Thank you

harryjubb commented 3 years ago

Hello,

I hope that https://github.com/harryjubb/arpeggio/issues/19 answers your questions, but please let me know if anything is missing.

All the best,

Harry

charlieccp commented 3 years ago

Oups sorry I did not see. Thanks a lot!