One more comment to my previous email.
I tried to specify atoms in the QM subsystem (iqmatoms section) but after
QM minimization my system fell apart.
Evgenia Elizarova
вт, 2 февр. 2021 г. в 12:25, Женя Елизарова <zheneliz147.gmail.com>:
> Dear Amber developers,
>
> I am wondering if it is possible to add a link atom between QM and MM
> parts of the system into molecule? I want to split GTP molecule into QM
> (triphosphate) and MM (guanosine) parts. If there is an opportunity, could
> you help me and write any instructions on how i can do it, please?
>
> Best regards,
> Elizarova Evgenia
>
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Received on Tue Feb 02 2021 - 02:00:02 PST
