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root/owl/trunk/tinker
r869
File Last Change
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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)
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)
TinkerRunner.java 808 (10 years ago) by duarte: Introduced a delay between runProtein and runXyzpdb in reconstruct to make sure when we run xyzpdb the file is there: we try to find xyzFile a few times with a delay between retries.
ConstraintsMaker.java 809 (10 years ago) by duarte: Introduced some more checks for validity of contact types.
(Current path doesn't exist after revision 950)
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