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root/owl/trunk/tinker
r795
File (rev) Last Change
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TinkerRunner.java 795 (10 years ago) by duarte: Fixed bug (hopefully): was not closing drmaa session after every runParallelDistgeom, only in the shutdown hook. We need to close it always in case there is more than one run within the same instance of the JVM.
TinkerError.java 492 (11 years ago) by duarte: Copied the aglappe-jung branch into trunk.
PRMInfo.java 539 (11 years ago) by stehr: some refactoring in TinkerRunner and related classes (moved forceConstant parameter from constructor to reconstruct method; made force field file type an enum)
GromacsRunner.java 715 (11 years ago) by duarte: New option -s to do split output. Now converting final gro file to pdb Fixed bugs: - now flushing correctly the gromacs.log (by closing log) - now properly cleaning up temp files (the ones written to /tmp)
GromacsMDP.java 713 (11 years ago) by duarte: Initial commit of script and classes to interface with gromacs.
GromacsError.java 713 (11 years ago) by duarte: Initial commit of script and classes to interface with gromacs.
ConstraintsMaker.java 680 (11 years ago) by duarte: New feature: now we can enforce omega trans conformation for the torsion angle of the peptide bond. New method in Pdb: getOmega
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