[gmx-users] molecule order optimization?
mrshirts at stanford.edu
Tue Feb 25 09:07:02 CET 2003
So, I'm running a box of tip4p waters, using the 3.1.4-included tip4pgmx.itp
file. I get the warning:
The order in molecule 0 could be optimized for better performance
The order in molecule 1 could be optimized for better performance
The order in molecule 2 could be optimized for better performance
.[and so forth]
(More than 10 molecules where the order can be optimized)
I've experimented changing the order in the .gro files, but that doesn't seem
to do anything. For four (and five) point solvent molecules, is there a "good
order" that will optimize performance? If so, does one need to change the .itp
file? Or does this warning just pop up when using a non-three point water?
Stanford Chemistry Department
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