Metal ion solution BO-MD simulation

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Niharendu Choudhury

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Nov 29, 2021, 1:02:56 AM11/29/21
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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.
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Official email: nih...@barc.gov.in
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