From: Rafael Bernardi (rcbernardi_at_auburn.edu)
Date: Thu Jan 14 2021 - 13:39:03 CST
Hello Chunli,
If I understand your question correctly, you have selected a QM region that has a 2.5 e- charge, right?
This is not what you are seeing as the result of a QM calculation, right?
If I am correct, than the answer is NO, you cannot do a QM/MM calculation with a QM region with charge = 2.5. That would mean calculating “half electron” in a QM code. Such thing does not exist.
Best
Rafael
……………………………………………………………………...
Rafael C. Bernardi
Biophysics Cluster - Department of Physics at Auburn University
NIH Center for Macromolecular Modeling & Bioinformatics
rcbernardi_at_auburn.edu<mailto:rcbernardi_at_auburn.edu>
rcbernardi_at_ks.uiuc.edu<mailto:rcbernardi_at_ks.uiuc.edu>
www.ks.uiuc.edu/~rcbernardi<http://www.ks.uiuc.edu/~rcbernardi>
+1 (334) 844-4393
From: <owner-namd-l_at_ks.uiuc.edu> on behalf of Chunli Yan <utchunliyan_at_gmail.com>
Reply-To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, Chunli Yan <utchunliyan_at_gmail.com>
Date: Thursday, January 14, 2021 at 1:16 PM
To: NAMD list <namd-l_at_ks.uiuc.edu>
Subject: namd-l: NAMD qm/mm: QM charge not integer
Hello:
I compute the total charge for the QM part in QM/MM (QM is specified as residue sidechains), but the total charge is 2.5 not integer.
Is it OK to run QM/MM?
Thanks,
Best,
Chunli
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