Namd3 error message

From: Maria Kontoyianni (mkontoy_at_siue.edu)
Date: Fri Oct 15 2021 - 12:12:36 CDT

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Hello,
I have a ligand that includes a dichloro-benzene as a substituent. The psf
file has a lone pair on each chloro, which is correct, and equilibration
with namd2 proceeded without a problem. Production with namd3 failed right
away with the error:

FATAL ERROR: FOUND LONE PAIR HOSTS IN PSF WITH "LONEPAIRS" DISABLED IN
CONFIG FILE

The config file does have lonepairs on. I ran namd2 and worked fine, so
most likely it is a problem with namd3. Please let me know if there is a
work-around, or if you have any other suggestions.

Thank you in advance, Maria

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