search

radical-cybertools / radical.repex.at

This is the github location for RepEx developed by the RADICAL team in conjunction with the York Lab.
Other
4 stars 3 forks source link

unnecessary file transfer for MD step #20

Closed haoyuanchen closed 9 years ago

haoyuanchen commented 9 years ago

In the MD step, now all the umbrella restraint files are transferred to each replica folder, which is not necessary. Each replica only needs its own umbrella restraint file in MD step.