[gmx-users] How to obtain .gro file from unfinished simulation?

Gianluca Santoni gianluca.santoni at ibs.fr
Wed Nov 16 07:46:14 CET 2011

On 11/16/11 2:09 PM, James Starlight wrote:
> Dear Gromacs Users!
> I wounder to know how I can obtain .gro file from the unfinished ( e.g 
> termenated or crashed ) MDrun. I Have only trajectory of my system in .trr
> How I can obtain gro file from that .trr wich would correspond to the 
> last simulation time before my simulation was stoped ?
> I've tried to use trjconv for that purpose but as I understood for 
> this program trajectory in  xtc format is needed.
> Thanks
> James
trjconv gets this kind of inputs

Trajectory: xtc trr trj gro g96 pdb cpt

should work for you.

Gianluca Santoni,
Institut de Biologie Structurale
41 rue Horowitz
Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html

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