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root/owl/trunk/tinker
r944
File Last Change
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ConstraintsMaker.java 919 (9 years ago) by duarte: Fixed bug: was not handling correctly sequences with 'X' in reconstruction Fixed bug: Pdb.getPhi/Psi were failing because hasCoordinates(int,String) was NullPointing for unobserved residues. Added test case for getAllPhiPsi
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 885 (10 years ago) by duarte: Major change: now hydrogens are read in Pdb and subclasses New getChirality method in Residue. Added some more unit tests.
TinkerError.java 492 (11 years ago) by duarte: Copied the aglappe-jung branch into trunk.
TinkerRunner.java 940 (9 years ago) by winkelma: Delta Rank
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