[gmx-users] bug for TIP4P water in GROMACS ?

[Justin A. Lemkul]

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/gmx-users@gromacs.org/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

-- 
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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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