Chemistry External Tool Node Use-cases

The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. Quick form nodes can be used to create a configuration panel for this node. [Requires: Maestro, Phase, MacroModel] - 1rst branch: Run a simple Schrodinger utility - 2nd branch: Run shell commands - 3rd branch: Run a Schrodinger product through the command line - 4th branch: Run a Schrodinger product and control some parameters with a metanode configuration panel - 5th branch: Run a Schrodinger product and change the parameters by editing the command file See also: - Semiempirical NDDO: pass parameter flow variables to the Chemistry external tool node. - Molecular mechanics - comparison


This is a companion discussion topic for the original entry at https://kni.me/w/mG-K8X3iJCwALBmp