Name: Schrödinger MacroModel 3D Conformations
Author: Eddy Vande Water, Stephane Vellay
Version: 1.0

Purpose: Calculates 3D conformations for a molecule using Schrödinger MacroModel (SSH).

Running Schrödinger MacroModel Conformational Search from the Command Line. Provides an easy-to-use method of distributing serial MacroModel searches across multiple processors

Get further: Command File parameter
Expression defining the ComScript property containing the script to be sent to MacroModel.  A molecular structure file and a command file are required to run MacroModel calculations. The molecular structure file contains the structures to be used as input in the calculation. The command file contains the name of the input structure file, the name of the output structure file, and an ordered list of operation codes, or opcodes, for the calculations. This command file example uses the MCMM (Monte Carlo Multiple Minimum) search method for a conformational search calculation . For more information, refer to the MacroModel Reference Manual.

Keyword: Schrödinger MacroModel integration
Limitations: NOT TESTED (Please give us your feedback in this discussion or by email)