[CP2K-user] [CP2K:16195] A question on Alchemy calculation

[Binquan Luan]

Dear all,
I am learning the alchemy method in cp2K. I played with the example in 
../tests/FE/regtest-1.  The k value (see blow) is set to 0.5. The program 
outputs the value of $\Delta_G$ between two subsystems (X and Y). But if I 
change k to other values, the output results are different. Should I change 
k from 0 to 1 and do the integration? It is not clear to me.  Thanks for 
help.

&MULTIPLE_FORCE_EVALS
   FORCE_EVAL_ORDER 2 3
   MULTIPLE_SUBSYS T
&END
&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE GENMIX
    &GENERIC
      # X: Energy force_eval 2
      # Y: Energy force_eval 3
      MIXING_FUNCTION k*X+(1.0-k)*Y
      VARIABLES X Y
      PARAMETERS k
      VALUES 0.5
    &END


Binquan

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/21d5f1fd-f49f-4b4a-bba4-f48cdffafeb9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211105/6565e1af/attachment.htm>