From: Josh Vermaas (joshua.vermaas_at_gmail.com)
Date: Thu Feb 27 2020 - 09:00:50 CST
Cut somewhere else between QM and MM regions. The errors are pretty clear,
in that it demands integer charges so that PME works. Amber topologies do
not have the "group" concept like CHARMM topologies do, so the atomic
charges within a molecule likely don't add to an integer.
-Josh
On Thu, Feb 27, 2020 at 5:51 AM Aashish Bhatt <aashish.ph16221_at_inst.ac.in>
wrote:
> Dear Sir/Ma'am
>
> I am trying to check bond breaking in my system with the help of QM/MM.
> I am getting the following error and i am using Amber topology.
> can you please look into it.
>
>
>
>
> *Info: 1) Group ID: 1 ; Group size: 9 atoms ; Total PSF charge:
> -0.412152FATAL ERROR: QM atoms do not add up to a whole charge, which is
> needed for PME.------------- Processor 0 Exiting: Called CmiAbort
> ------------Reason: FATAL ERROR: QM atoms do not add up to a whole charge,
> which is needed for PME.*
>
> Best Regards
>
> Aashish
>
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