[Chimera-users] Batch energy minimisation

Miro Moman miromoman at gmail.com
Fri Aug 24 02:40:03 PDT 2012


Searching through the archives, I have found that performing DockPrep in 
batch mode is quite straightforward:


I have also noticed that, when working from the GUI, energy minimisation 
involves a previous DockPrep step.

I would like to perform the energy minimisation of several 
protein-ligand complexes, can this be easily done in batch mode?

Furthermore, I would also be interested of computing the binding energy 
both prior and after minimisation (possibly including APBS-computed 
electrostatic terms...). However, this is of secondary importance as it 
can be easily achieved with other tools.

Best regards,

Miro Moman

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