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r776
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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
GromacsError.java 713 (11 years ago) by duarte: Initial commit of script and classes to interface with gromacs.
GromacsMDP.java 713 (11 years ago) by duarte: Initial commit of script and classes to interface with gromacs.
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)
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)
TinkerError.java 492 (11 years ago) by duarte: Copied the aglappe-jung branch into trunk.
TinkerRunner.java 776 (11 years ago) by duarte: Implemented first version of a parallel (using distributed distgeom jobs through sge) reconstruction. Experimental so far, not well tested.
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