| 8:41:32 AM PST - Mon, Feb 18th 2019 |
|
Metadynamics free energy calculation
|
Hello,
I have the same problem. I ran the NWChem Metadynamics tutorial example 1. I'm trying to generate the free energy plot from the Metadynamics result. I have a doubt which output file contains the free energy results.
I'm guessing xx.meta_gaussian file might contain the potential energy, but could not figure it out the meaning of each column: E(2)-E(31)+E(32), E(3), E(4), E(31), E(32).
Thank you very much in advance.
Best,
Eunbyeol
|