fix var declaration
Merge branch 'devel' of https://github.com/radical-cybertools/ExTASY into devel
change walltime
adding pmemd MPI
use smaller input file + change default pilot size to 16 for grlsd
Update README.md
Update README.md
Update README.md
lsdmap works now for PYP -  changes in grompp/mdrun options
Merge branch 'devel' of https://github.com/radical-cybertools/ExTASY into devel
syncing up
pmemd.MPI works now #97
Update run.sh
changed temp pycoco.py
Merge branch 'devel' of https://github.com/radical-cybertools/ExTASY into devel
changed to pyCoCo format
amber coco
amber coco
coco-amber mods updated
adding nsave