Re: [AMBER-Developers] force-field naming (redux)

From: B. Lachele Foley <lfoley.ccrc.uga.edu>
Date: Mon, 9 Mar 2015 19:17:54 +0000

> People that still use "leaprc.ff14SB" will still get their "old" behavior
> that won't break workflows. People that use the new,
> recommended force field ‚Äčleaprc will get the 'newer' behavior.

I would like to take this moment to suggest force-field file versioning in any case.

This can wait (or be ignored), but it t has always bothered me that the contents of the files might silently change.

Here's our system:
  http://glycam.org/docs/forcefield/versioning-information/
Briefly: new letter = new function; new number = fixed error. Letters contain all changes for the previous letter.

Otherwise, I like the general direction of the discussion, so I don't have a lot more to add.

:-) Lachele

Dr. B. Lachele Foley
Associate Research Scientist
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.org

_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Mar 09 2015 - 12:30:02 PDT
Custom Search