Stray PME grid charges detected: colvars

From: Vamshi Gangupomu (krish833_at_gmail.com)
Date: Mon Nov 23 2009 - 09:44:39 CST

Hello Everyone,

I have been trying to fold a protein using colvars module using the rmsd
component.

Here are my parameters:

name RMS
width 0.1
lowerBoundary 0
upperBoundary 10

I am getting the following error:

ERROR: Stray PME grid charges detected: 2 sending to 0 for planes 0
FATAL ERROR: Stray PME grid charges detected!

I have tried the same simulations with an "upperBoundary" of 100 and it is
running fine. However, the values of my colvar are typically in the range of
4-8. Am I missing some thing here?

Any information to help me understand this is appreciated.

Thank you,
Vamshi

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