[gmx-users] major issue with gmx-4.0.3?

Justin A. Lemkul jalemkul at vt.edu
Wed Oct 14 00:29:21 CEST 2009

XAvier Periole wrote:
> Dears,
> I recall the report of a major issue in gmx-4.0.3. At the time this
> made me put gmx403 on the side of "not to be used versions".
> I can not find a trace of it ... anyone would remember anything?

I thought the major problem was with 4.0.1 - it had something broken that caused 
simulations to run something like 50% slower, and hence why it is unavailable 
for download.

There were some issues with the free energy code, missing interactions when 
using TIP4P, I believe, and otherwise small issues with the pull code.  Complete 
release notes are posted on the website:



> Thanks,
> XAvier.
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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