Warning messages during enthalpy of adsorption calculation

[sridhar]

Hi,

I am getting the following warning while calculating the enthalpy of the adsorption in ZIF-8.

WARNING: THE SYSTEM HAS A NET CHARGE
WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION Zn1-H2 Zn1-N1 Zn1-H3A Zn1-H3B Zn1-H3C C1-H2 C1-N1 C1-H3A C1-H3B C1-H3C C2-H2 C2-N1 C2-H3A C2-H3B C2-H3C C3-H2 C3-N1 C3-H3A C3-H3B C3-H3C C_co2-H2 C_co2-N1 C_co2-H3A C_co2-H3B C_co2-H3C O_co2-H2 O_co2-N1 O_co2-H3A O_co2-H3B O_co2-H3C H2-Zn1 H2-C1 H2-C2 H2-C3 H2-C_co2 H2-O_co2 H2-N1 H2-H3A H2-H3B H2-H3C N1-Zn1 N1-C1 N1-C2 N1-C3 N1-C_co2 N1-O_co2 N1-H2 N1-H3A N1-H3B N1-H3C  (maximum 50 interactions shown)

The simulation.input file is attached. What could be the reason behind the warning, and would it affect the final solution ?

Thank you.

Regards
Sridhar

[David Dubbeldam]

You have interactions pairs that are undefined. To get rid of this warning, define the interactions (if you really meant no interactions, then use type 'none').
Also, apparently there is a net charge, which might be small but non-zero. Check whether the value is small enough.