Hi Amr, The scripts I used to generate all these boxes are completely outdated and...
script to generate solvent mixture off file
Default to default queue for the moment on Slurm
Ensure the correct number of eq steps are run w...
Correct minor typo
First attempt at a Slurm template
Add support for OpenMM in QueueWriting
Added function to compute similarity to GridsMa...
Forgot to add a trim function to ensure equal s...
Fixed bugs in PDB magicFit alignment and grid c...
Chenged MDprogram default to AMBER
added getSimVolume to OpenMMCheck
merging master
corrections
v0.2-1-gce113dc
Create getSimVolume in Checkers and removed fro...
Added support for OpenMM (merged fork by Mark J...
Modified documentation and minor bug
Added CUBICBOX option to settings for choosing ...
Improved solvent printing to include expected n...
updated UPDATES, changed VERSION to 0.1.6 and m...
Added create_min hotspot creation to build hots...
bug
Changed default to IWRAP=0 and added option in ...
Take last completed production step to calculat...
added UPDATE txt file
added fixNumbering when retrieving Replica PDB....
fixed residence hotspot type error
debugged hotspotsmanager getHSbyID, id should b...
Added trim function to mdmix tools
Moved trim function to GridsManager and adapted...
matplotlib legend prop={"size"} instead of prop...
unstaged pyc files
Minor formating bug in solvents.py and bug in d...
Added exception handling in solvent off loading...
Fixed error when loading old projects due to ch...
Modified md-settings.cfg "nvt_prod_steps" becom...
modified mdmix and Parses to allow creation of ...
modified GridSpace to obtain list of loaded probes
Modified SolvatedPDB to warn about non-recogniz...
bug in process lambda function was removing pos...
bug in last update
Added stepselection to plot commands
debugging check_com
debugged check_com_tmp.txt
fixed check_com_temp.txt, version compatible wi...
fixed another dictionary comprehension for comp...
modified check_com to test wether tmp0.pdb.1 (p...
fixed check_com.sh that was ignoring ptraj inst...
added masking of 999 points in hotspot calculation
allow analysis to load action classess instead ...
bug in GridData trim function fixed. Added chec...
bug checking for ptraj instead of using variabl...
Fixed bug in PDB string. Wrong column number fo...
improved debugging info, fixed bug in hotspots ...
typechange of mdmix link
Merged master to correct align module bug
fixed bug in align
set warining to True in Replicas MD checking
merged changes in master
changed version number
Added more flexibility to align command: now it...
dbug
dbug
debugging
Merge branch 'master' into correction
Added setProductionSteps to replicas for easy c...
bug fixed
s
s
debugging correction
debugging
debugging
fixed gridspace getvalues
added changes in master to correction
stuff
debug
modified version number to 0.1.4
fixed some bugs and improvements
minor stuff
Added multiprocessing to corrections, waiting f...
debugged corrections in parallel
Fixed bugs in PDB solvent detection and density...
Fixed some errors in GridData and Replicas, Fin...
problems commiting
Testing DensityAllHA
Merge branch 'correction' of ssh://git.code.sf....
modified density
Errors in project.cfg and added code to Density
Changed hotspot centroid calculation to allow m...
Initial commit