 ../
|
ConstraintsMaker.java
|
680
(14 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
(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
|
539
(14 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
(14 years ago)
by duarte:
Copied the aglappe-jung branch into trunk.
|
|
TinkerRunner.java
|
726
(13 years ago)
by duarte:
Added static method to report violations.
|
