[CP2K:188] Re: metadynamic

lmliu lml... at gmail.com
Sat Jul 14 23:02:32 CEST 2007


Thanks for your answers. I do not make me understood last time. I mean that
 IF(ABS(ekin_w-meta_env%ekin_s)> tol_ekin)THEN
should be changed into (the following is my own change, not from CVS)
  IF((-ekin_w+meta_env%ekin_s)> tol_ekin)THEN

As I said yesterday, my understanding is that only the high velocity should
be avoided.  If the low velocity is also scaled to high velocity, variable
will always decreas or increase linearly.

Ensing et al state as followson page 6683 (JPC, B, vol 109, 6676):

 ' ... and second,  we control the temperature of the collective variable by
scaling the velocity down if the temperature becomes too high'

Good Weekend
Limin
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