[gmx-users] is there any bug in 4.0.5

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> I am trying to run a simulation of glucose in water using Gromacs
> 4.0.5 version. During equilibration gulcose was at the centre of the box
> surrounded by water molecules. In the final results the gulcose come to
> the one side of the box (behaviour like hydrophobic). I ploted rdf in pure
> water and glcose + water which is same.
> Is there any bug in gromacs or I made some mistake or my results are correct.

This is not a bug.  It sounds more like your parameters for glucose are too 
hydrophobic.

-Justin

> Nilesh
> 
> 
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-- 
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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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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