FATAL ERROR: FixedAtoms may not be enabled in a script

From: Dolan, Michael (NIH/NIAID) [C] (dolanmi_at_niaid.nih.gov)
Date: Fri Mar 06 2009 - 11:32:52 CST


I am encountering an error when trying to accomplish the following goal:

1. Minimize with all atoms unfixed

2. Fix protein atoms

3. Perform MD (equilibrating waters)

4. Unfix protein atoms

5. Perform MD (production run)

My script looks like:

minimize 20000

fixedAtoms on
fixedAtomsForces on
fixedAtomsFile file.pdb
fixedAtomsCol B

run 20000

fixedAtoms off

run 20000

Any thoughts other than two separate runs? I'd like to have this all done in one script for automation purposes.

Thank you,

Mike Dolan


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