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

Antonio Tilocca uccaati at ucl.ac.uk
Tue Jun 15 11:41:05 CEST 2010

Dear Yukihiro Okuno,
provided that you can identify a geometrical parameter
(distance, angle, etc) whose evolution is representative of the
progress of the reactive process that you want to model, you can run
several constrained MD trajectories using cp.x, where this
representative parameter ("reaction coordinate")
is constrained to several discrete values, going from the "reactant" to
"products" side, see for instance J. Chem. Phys. 2003, 119, 7445. The
free energy profile of the reaction is then obtained by integrating the
average constraint force of each of these trajectories.
(I guess the same can be done using pw.x)

Antonio Tilocca

>    5. Can we use "Blue moon sampling" in PWSCF
>       (yukihiro_okuno at fujifilm.co.jp)
> Date: Tue, 15 Jun 2010 12:06:30 +0900
> From: yukihiro_okuno at fujifilm.co.jp
> Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF
> To: pw_forum at pwscf.org
> Message-ID:
> 	<OF6125EE5C.936BE9EA-ON49257743.001053D1-49257743.001111A5 at mta.fujifilm.co.jp>
> 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 " ? )
> Sincerely.
> Yukihiro Okuno.

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