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

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 13 16:30:16 CET 2012

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:


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 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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