metadynamic

lml... at gmail.com lml... at gmail.com
Sun May 27 03:25:33 CEST 2007


Would someone be so kind to implant the Distance Criterion for the
metadyanimcs (Ensing et. al, J Phys. Chem, B, 109, 6676)? At present,
there is only minimu step, NT_HILLS (the number the interval of time
step to spawn the hills), sometimes, there may be not very safe.

As described on page 6683 of  Ensing et. al, Distance Criterion
Method  requires that both (1)minimu step and (2)minimum displacement
of collective variable (such as 3/2 Width of Hill)before adding a new
hill. (3)And If the collective variable does not move the minimum
displacement within a maxmium step, then it adds hills.

Best Regards,
Limin





More information about the CP2K-user mailing list