From: Acharya, Atanu (aacharya42_at_gatech.edu)
Date: Wed Apr 03 2019 - 15:05:00 CDT
I am trying out the NAMD QM/MM interface with ORCA. I noticed that the .pntchrg file is written in the qmBaseDir directory.
However, the number of pointcharges in the file is different in each step. Is this because NAMD is writing the charges within the cutoff distance?
In my calculations, I noticed the that during QM/MM minimization the QM energy does not go down (the MM energy does go down though).
Can someone provide some insight into that?
Thanks a lot,
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