On Fri, Jul 24, 2015, Carlos Simmerling wrote:
> does GAFF have version numbers? I remember hearing on and off about
> improvements, but have no idea how to tell people if they are using them or
> not.
The gaff version is at the top of the gaff.dat file. That is admittedly
a problem if you no longer have access to the exact files that were used when
a prmtop was built: i.e. you can't necessarily tell which version was used by
just looking at the leap.log file. But changes have been minor for different
versions.
If creation dates help:
version 1.8 was added to git on Apr 15, 2015, not yet released
1.7 was added to git on Nov. 1, 2013, released with AmberTools14
unchanged for AmberTools15
1.6 " Sep. 13, 2013, never released
1.5 " Jan 3., 2013, released with AmberTools13
1.4 " Mar. 4, 2010, release with AmberTools1.x
I don't have earlier info easily available, but changes back then were pretty
minor.
gaff2 will have a new file name ("gaff2.dat") which will help some. But we
should have LEaP put the header of each parm.dat or frcmod file into the
prmtop file. (Volunteers?)
....dac
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Received on Fri Jul 24 2015 - 20:00:03 PDT
