[gmx-users] gmx trjconv does not produce exact .gro file (slightly different box length)

[Justin Lemkul]

On 5/2/19 5:13 AM, Faezeh Pousaneh wrote:
> Hi,
>
> I notice that gmx trjconv  does not produce the exact .gro file (slightly
> different box lengths).
> I mean when i run following command
>
> gmx trjconv  -f NPT.trr  -s NPT.tpr   -o f.gro   -pbc  mol -b 2000
>
> I get slightly different box length than when I run gmx energy ... and
> select box-X,Y,Z.
>
>   Anyone knows why?

.trr and .edr store greater precision. A coordinate file format like 
.gro has limited precision. The same thing happens with coordinates and 
velocities.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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