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.
On Thu, Feb 27, 2020 at 8:31 PM Josh Vermaas <joshua.vermaas_at_gmail.com>
> 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.
> On Thu, Feb 27, 2020 at 5:51 AM Aashish Bhatt <aashish.ph16221_at_inst.ac.in>
>> 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
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:12 CST