Re: QM/MM error in the charges

From: Aashish Bhatt (aashish.ph16221_at_inst.ac.in)
Date: Fri Feb 28 2020 - 06:44:06 CST

Thank you sir for your response

Can you please elaborate sir.
I need to manually edit the charges or i am getting something wrong.

Best Regards

Aashish

On Thu, Feb 27, 2020 at 8:31 PM Josh Vermaas <joshua.vermaas_at_gmail.com>
wrote:

> 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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