Hi everyone:
As I reported to the amber list, a bugfix is necessary for ff03 in Amber 9.
This is a result of fixing one bug, that then causes a new one....
In order to trap these, we should have test cases that use tleap to create
prmtop files for all the "major" force field field variants, and then check
the outputs against known "good" prmtop files. This will be crucial as we
undergo the transition from tleap to gleap; (Wei is about ready to have people
start testing gleap.)
So I'd ask you (as you have time) to add some new test cases to the Amber10
CVS tree. These should run tleap (for now) and check that the resulting
output files match a ".save" file that you are confident is doing the right
thing.
I suggest that you add these new tests in the amber10/test/leap directory,
extending the "Run.tleap" script that is already there.
...thanks!...dave
Received on Sun Jun 04 2006 - 06:07:16 PDT
