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 perform manipulations (not properly a correct sampling): https://doi.org/10.3390/molecules23123308 With a little handcraft, it is possible to use PW of QE 7.0 with PLUMED 2.7.x. Unfortunately not yet CP, as far as I know. HTH, Giovanni On Mon, Dec 12, 2022 at 09:59:48PM +0000, Payal Chaudhary wrote: > 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 integrated to get > the free energy profile. This methodology is described in the paper "Giovanni > Ciccotti & Mauro Ferrario (2004) Blue Moon Approach to Rare Events, Molecular > Simulation, 30:11-12, 787-793" > (doi<https://doi.org/10.1080/0892702042000270214>) > > To calculate these averages, we need some quantities in the output file, such > as the metric tensor z, and the Lagrange multiplier λ, for each time step. In > the case of VASP, these can be obtained by specifying an additional input tag. > > The QE docs are not clear on whether these quantities are printed in the > output, and I couldn't find any discussion on this in the forums either. > I would really appreciate if someone could point me in the right direction to > compute blue moon ensemble averages with the QE code. > _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
