Mark Abraham wrote:
On 14/02/2012 2:23 AM, GZ Zhang wrote:
Hi, ALL
Has anyone heard that there has been a bug in the energy
calculation of TIP4P water in older GROMACS (from v3.3 to v4.0.5) ?
Thanks !
Seems wildly unlikely.
Actually not:
http://www.mail-archive.com/[email protected]/msg18846.html
It was a pretty significant bug, but did not affect 4.0.5 as the OP states, it
was fixed for 4.0.4. It also affected only certain types of calculations, as
the thread above suggests.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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