[CP2K-user] [CP2K:16316] Metal ion solution BO-MD simulation

[Niharendu Choudhury]

I would like to run an ab-initio BO-MD simulation of one M+ and one Cl- ion
in water.

Question No. 1:

I have set:
CHARGE 0
MULTIPLICITY 1
It is running, but I am not sure whether it is taking M or M+ (similarly Cl
or Cl-)?
Can anybody explain me how to understand that I am running M+,  not M
(atom) in water (similarly Cl-, not Cl atom) in water)?

Question No. 2:
Suppose instead of M+ and Cl-, if I want to consider only M+ (no counter
ion Cl- in the system)
what changes I need to make in the input file?
-
Thanking you
---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
---------------------------------------------------------
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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