Problem with namd 2.13 constant pH molecular dynamics, HSD residue.

From: Ingrid Bernardes Santana Martins (
Date: Fri Apr 19 2019 - 08:01:32 CDT


I want to run a Constant pH molecular dynamics with namd 2.13 and I have
histidins in my system, named HSD on my pdb and psf. The namd didn't
understand it as a titrable residue. But, I did it before with namd 2.12
and it worked fine. Someone knows what should I do? If just rename the pdb
and psf to HIS instead of HSD is enough and correct?


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