[Chimera-users] Batch energy minimisation
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.
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