[Pw_forum] Can we use "Blue moon sampling" in PWSCF

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Tue Jun 15 05:06:30 CEST 2010

Dear PWSCF users and developmers.

We want to calculate the reactive system and in order to calculate

such a system, I knew the constrained dynamics is useful like

J.Am.Chem.Soc (1998) vol 120 2746

which use "Blue moon sampling" that imposes constrained condition
in MD.

(Blue moon sampling's paper are

Journal of Chemical Physics vol 109 7737 (1998) )

Can we use "Blue moon sampling" in PWSCF  ?

(I found in CPV, there are "SHAKE" method and can we use

it instead of "Blue moon sampling " ? )


Yukihiro Okuno.

More information about the users mailing list