Hi,
As long as you have the exact date you checked it out from CVS it is
possible to obtain the same version again.
However, bear in mind that CVS _does_ break periodically, and we
don't check it like the released version. Before I do anything
production-related with CVS I always check that I'm getting similar
results to the released version for the system in question.
Cheers,
Erik
On Aug 9, 2007, at 8:15 AM, [EMAIL PROTECTED] wrote:
I am running protein simulations in an explicit membrane
environment, and have found that the CVS development version of
Gromacs works much faster than the released version. Is it okay to
publish simulations performed on the development version? What
kind of validation would I need if I were to do this? For
instance, if I compared the first 10 ns of a simulation between
the development and released versions and found that they were
substantially the same, could I complete the simulations (40 more
ns) with the CVS version?
I personally never run with the cvs version because I would never
want to try to publish that version. However, if you are determined
to do this then really the only important thing is that your
experiments are reproducable. This means that you are going to need
to ensure that a future reader may obtain the _exact_ version of
gromacs that you used. I am not sure if this is currently possible
via the gromacs site... probably not. Therefore you will need to
provide a download of the version that you used. I am not even sure
that you have licence to do that. Developers?
Some would say that you only need to personally stand behind the
fact that future releases of gromacs are going to reproduce any
results that you find. First of all, I am not sure how you would
know that this is true if you are not a developer and second of all
I don't personally believe that that condition is stringent enough.
Another point: how enormous is your system? 40ns should be possible
with gromacs 3.3.1 during a couple of months of runtime for regular
sized membrane proteins while using a single processor and less
time while running in parrallel. Why bother with the hassle?
This is, of course, just my own thoughts on the topic.
If your run-time benifit is related to scaling then you could also
consider my g_desort program that is available via user
contributions. And then there is the single vs double precision topic.
Chris.
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