Run DMol3 calculation from Pipeline Pilot client

Purpose: Run DMol3 density functional theory (DFT) calculation for a small molecule.
DMol3 input file (.input) can be used to specify keywords for geometry optimization and vibrational analysis calculation. Standard thermodynamic properties are reported.

Usage This protocol should be run from the Pipeline Pilot client.
User provides DMol3 command .input file. An example .input file in attachment.
User specifies the location of output files directory.

DISCLAIMER: This custom protocol is compatible with Discovery Studio 2.1 and Pipeline Pilot Server version 6.1.6. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs. For any questions or comments, please email tyeh@accelrys.com