Question about new NAMD QM/MM code

From: Eric Smoll (ericsmoll_at_gmail.com)
Date: Sun May 07 2017 - 22:08:08 CDT

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Hello NAMD users,

I am interested in moving my QM/MM work from another code to NAMD. The
preamble on the NAMD QM/MM webpage says that the QM region can be dynamic
based on VMD selections. Lets say the QM region selection is based on
proximity to a specific atom in the simulation. What coordinates will the
QM program see if this QM region is split across periodic boundary
conditions? Will NAMD wrap the coordinates of the QM region?

Best,
Eric

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