Dear all,
I had a question about running blue moon calculations with Quantum Espresso.
To get the free energy profile along a reaction coordinate, we can run several
constrained MD calculations and use the blue moon ensemble averages to get free
energy gradients. These gradients can then be int
Payal,
It is possible to use QE with PLUMED and then to apply PLUMED recipes:
https://www.plumed.org
Recently blue-moon sampling has been done with PLUMED combined together
with other DFT codes:
https://doi.org/10.1007/s11244-021-01516-y
The last time I used PLUMED 1.x in QE 5.2 (2016) to perf
Hall, Lincoln, NE 68588
*From:* users on behalf of
Giovanni La Penna
*Sent:* Tuesday, December 13, 2022 5:29 AM
*To:* Quantum ESPRESSO users Forum
*Subject:* Re: [QE-users] Blue moon ensemble calculations in quantum
espresso
Non-NU Email
Payal,
It is
