[CP2K-user] cMD after metadynamics run with bias potential removed

alchem... at yahoo.co.jp alchem... at yahoo.co.jp
Tue Nov 27 12:52:26 UTC 2018


Dear CP2K users,
I want to perform Conventional MD simulation(cMD) after metadynamics run (at 6000fs of attached picture) with previous bias potential removed. Recently, I found 2 keywords regarding this simulation: RESTART_METADYNAMICS & DO_HILLS.
Is my understanding about flags below correct?
RESTART_METADYNAMICS  //  DO_HILLS 
.TRUE.  //  .TRUE. >>>>> continue metadynamics run with previous bias potential.TRUE.  //  .FALSE. >>>>> MD simulation including previous bias potential.FALSE.  //  .TRUE. >>>>> start new metadynamics run with removing previous bias potential.FALSE.  //  .FALSE. >>>>> cMD without previous bias potential
Also, when I comment out all FREE_ENERGY section (including DO_HILLS) and set RESTART_METADYNAMICS .FALSE., can I perform the cMD without previous bias potential?(Now, I am performing this.)
I am just letting you know a similar question in 2011 post.
https://groups.google.com/forum/#!searchin/cp2k/metadynamics$20restart%7Csort:date/cp2k/LhtFK0CLJE8/lzb94PUtCS4J
(However, I don't know the difference of what Teo said: "instead of not including the DO_HILLS, you need to set it equal to FALSE.",because Default value of DO_HILLS is .FALSE.)

Any advice would be appreciated.Best regards,

Tsubasa
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