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

Faezeh Pousaneh fpoosaneh at gmail.com
Thu May 2 11:14:20 CEST 2019


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?
(I should add that I have tried looking at different frames and different
choices in -pbc flag, but still see the problem )
Best regards
Faezeh Pousaneh
Postdoc researcher
Department of Mechanical and Industrial Engineering
Room 219, Gløshaugen, Richard birkelands vei 2b
NTNU, Trondheim, Norway

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