VMD-L Mailing List

From: Hoang, Oanh Tu (o.hoang_at_tu-berlin.de)
Date: Wed Jul 19 2023 - 08:15:22 CDT

Hello everyone,

I am trying to run constant pH MD with NAMD and I am following the tutorial (https://www.ks.uiuc.edu/Training/Tutorials/namd/tutorial-constant-ph/tutorial-constant-ph.pdf)

I am already stuck at the first step when trying to source the namdcph.tcl file.

I get the following error

"

Expected a NAMD-Tcl interpreter - exiting.
Expected a NAMD-Tcl interpreter - exiting.
version conflict for package "psfgen": have 1.6.4, need 1.6.5
unknown namespace in import pattern "::namdcph::*"

"

I have tried and download several VMD versions but every VMD installation has the psfgen package 2.0 or 1.6.4 but I cant figure out how to get 1.6.5.

Second I wanted to ask if its possible to add a co-factor as titrable residues, when I have the parameters.

Best,

Tu