[gmx-users] "deprecated"

Erik Lindahl lindahl at cbr.su.se
Wed Sep 13 10:22:17 CEST 2006


On Sep 13, 2006, at 9:40 AM, Bjoern Windshuegel wrote:

> Hi all,
> usually I'm using the GROMOS96 force field but for some reason I  
> have to
> change to the GROMACS force field.
> Maybe its a stupid question but I'd like to know for what the term
> "deprecated" stands for when the list ofavailable force fields is  
> presented
> when using pdb2gmx. According to the dictionary it doesn't sound very
> promising...;)

The "GROMACS" force field was mostly GROMOS87, but with some water- 
carbon and other nonbonded parameters fixed.

There's nothing particularly wrong with it, but there are newer force  
fields with better performance. However, we've noticed that novice  
users still picked it because of the "default"-sounding name.

In general I recommend people to use GROMOS96, OPLS-AA/L, or Amber  
(search the mailing list). There are subtle differences among the  
three, but to some extent that's a matter of taste.



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