 ../
|
ConstraintsMaker.java
|
919
(12 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
(13 years ago)
by duarte:
Initial commit of script and classes to interface with gromacs.
|
|
GromacsMDP.java
|
713
(13 years ago)
by duarte:
Initial commit of script and classes to interface with gromacs.
|
|
GromacsRunner.java
|
715
(13 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
(12 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
(14 years ago)
by duarte:
Copied the aglappe-jung branch into trunk.
|
|
TinkerRunner.java
|
885
(12 years ago)
by duarte:
Major change: now hydrogens are read in Pdb and subclasses
New getChirality method in Residue.
Added some more unit tests.
|
