7. Frequently Asked Questions

7.1. Where are .mdout files?

If you want to get .mdout files downloaded back to your laptop, in REMD simulation input file you must specify: "download_mdout": "True". Once simulation is done, in replica_x durectories you will find .mdout files for each simulation run performed by this replica.

7.2. Where are .mdinfo files?

If you want to get .mdinfo files downloaded back to your laptop, in REMD simulation input file you must specify: "download_mdinfo": "True". Once simulation is done, in replica_x durectories you will find .mdinfo files for each simulation run performed by this replica.

7.3. How can I obtain information about accepted exchanges?

If you want to check which replicas exchanged configurations during each cycle you can cd into shared_files directory and check each of four pairs_for_exchange_x.dat files. In these files are recorded indexes of replicas exchanging configurations during each cycle.