Tutorial-l Mailing List

From: Hicks, Stephanie N. (hicks.441_at_buckeyemail.osu.edu)
Date: Mon Apr 17 2017 - 15:57:34 CDT

Hi,

I am using the name tutorial (where you solvate and minimize the energy of ubiquitin) and am getting the following error when I run the minimization and equilibration in a water sphere (section 1.4)

Charm ++ fatal error:

FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE

The log for this run shows the following:

Charm++: standalone mode (not using charmrun)

Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21

Info: NAMD 2.9 for MacOSX-x86_64-multicore

TCL: Suspending until startup complete.

ERROR: The following variables were set in the

ERROR: configuration file but are NOT VALID

ERROR: MSMzmax

ERROR: MSMzmin

ERROR: MSMymax

ERROR: MSMymin

ERROR: MSMxmax

ERROR: MSMxmin

If I turn off the MSM electrostatics and remove the max/min variables, namd2 seems to run. I have also run this on a different computer and experience no issues, however I am currently waiting for it to finish. Any idea what the issue is here?

Thanks,

Steph

**
** Visit http://www.greatcircle.com/majordomo/ for more info on majordomo
**