[gmx-users] Velocities in trjconv 4.5.5
amarsh59 at uwo.ca
Mon Apr 23 14:38:11 CEST 2012
I'm pretty sure .cpt files don't store velocity information. Try using a
trr file instead.
On Mon, Apr 23, 2012 at 4:40 AM, Ignacio Fernández Galván
<jellby at yahoo.com>wrote:
> Hi all,
> I'm trying to get a .gro file with velocities. This command line works in
> $ 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.
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Department of Applied Mathematics
The University of Western Ontario
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users