[gmx-users] Velocities in trjconv 4.5.5
Ignacio Fernández Galván
jellby at yahoo.com
Mon Apr 23 10:40:11 CEST 2012
I'm trying to get a .gro file with velocities. This command line works in 4.5.3:
$ trjconv -f file.cpt -s file.tpr -o file.gro -pbc mol -center -boxcenter zero -ur compact -ndec 6
But in 4.5.5 the output .gro file is written without the velocities, even though the -vel option is listed as "yes" in the terminal.
Has this been changed on purpose? Is there a way to get the old behaviour?
If you wonder why I want this, I want to continue a simulation where the coordinates of a frozen part of the system are slightly changed, so I need a file with coordinates and velocities, and then modify the coordinates.
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