CONDITIONED_DISTANCE COLVAR

Nitish Govindarajan gnitis... at gmail.com
Fri Nov 11 13:03:02 CET 2016


Hi everyone,
I was wondering if anyone has tried using the conditioned distance as a CV 
in a metadynamics run. I am trying to use this, but I have some questions 
on how to define ATOMS_DISTANCE and also the output seems to not print 
after the 1st SCF cycle run.

      &CONDITIONED_DISTANCE

      ATOMS_DISTANCE 6 2

      ATOMS_DISTANCE 6 3

      ATOMS_DISTANCE 6 4

      ATOMS_DISTANCE 6 5

      ATOMS_DISTANCE 6 7

      ATOMS_DISTANCE 6 8

      ATOMS_DISTANCE 6 9

      ATOMS_DISTANCE 6 10

      ATOMS_DISTANCE 6 11

      ATOMS_DISTANCE 6 12

      ATOMS_DISTANCE 6 13

      ATOMS_DISTANCE 6 14

      ATOMS_DISTANCE 6 15

      ATOMS_DISTANCE 6 16

      KINDS_FROM O

      KINDS_TO H

      LAMBDA -20

      ND 32

      NN 8

      R0 [angstrom] 1.27

      &END CONDITIONED_DISTANCE


Thanks,

Nitish
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161111/759740ed/attachment.html>


More information about the CP2K-user mailing list