[gmx-users] about gro and trr files

David spoel at xray.bmc.uu.se
Mon Feb 17 07:46:30 CET 2003

On Mon, 2003-02-17 at 02:37, Jinzhi Tan wrote:
> Hi,all
> I wonder if the gro file contains both coordinates and velocities for all atoms. If so, the last three columns are the velocities,is that right?
> When a job crashed,I can restart from the trr file using tpbconv. I wonder if
> I can also restart from the gro file if the gro file has been created and gro contain  both coordinates and velocities.
yes you can restart from the gro file, but you get limited accuracy in
the coordinates etc. such that you trajectory won't be continuous as it
is in the perfect case with trr files using tpbconv (perfect meaning: no
t coupling).

> Thank you for any answer.
>  JZ Tan
> jztan at mail.shcnc.ac.cn
>  2003-02-17
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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