qmLSS for Non-Water Solvents

From: Andrew Michael Erly (erly_at_arizona.edu)
Date: Mon Nov 14 2022 - 15:28:54 CST


I'm attempting to run QM/MM simulations of a molecule in acetonitrile. I'd
like to use Live Solvent Selection. My problem is with the keyword
qmLSSResname, which doesn't seem to do anything.

My solvent molecules have a resname MOL. So I use the line
qmLSSResname MOL
but the .log file doesn't show that keyword being read, and still reports
the solvent residue name as TIP3 (which is the default).

Running the same configuration file without LSS altogether is successful. A
workaround by giving the solvent a Resname of TIP3 doesn't help- the
simulations doesn't start due to the incorrect number of atoms in the
solvent molecule (acetonitrile has 6, water has 3).

I am successfully turning on LSS with qmLiveSolventSel and using other LSS

This is using a precompiled binary, NAMD_2.14_Linux-x64-multicore.

Thanks for your time!

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