VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Sep 30 2014 - 12:26:28 CDT

This is a NAMD question, and is more appropriately sent to NAMD-L. That said, I recently came across this error during one of my simulations. Searching NAMD-L, I found that there are a number of potential causes, but mine was due to errors in my topology. My PDB input into PSFGen contained hydrogen atoms that were improperly named and triggered some coordinates to be set to 0,0,0, wreaking havoc on the PME calculation. By removing these hydrogens from the input files, PSFGen used topology definitions and the IC tables to build a reasonable starting structure.

So my advice is to carefully check your structure.

Regards,
Christopher Mayne

On Sep 30, 2014, at 9:39 AM, Vy Phan wrote:

> Dear VMD Users
> I do not know much about NAMD. Somebody here please help me understand what is "Stray PME grip " ?
> I have error " ERROR: Stray PME grid charges detected: 11 sending to 5 for planes 49 50 51"
>
> Thank a lot
> Best regards,
> Phan Vy
>