[gmx-users] extending simulation

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jul 28 16:33:50 CEST 2012

On 29/07/2012 12:26 AM, Bala subramanian wrote:
> Friends,
> I have a  completed simulation for 30ns (done with gro. 4.5.4), Now I
> want to extend the simulation for another 30ns. In gromacs page (Ext.
> simulations), I found the following procedure to extend the
> simulations
> tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
> mdrun -s next.tpr -cpi previous.cpt
>      I want to know what is this previous.cpt file. Does it contain the
> last frame (with coor, velocities) of the previous run.


>      By using "-extend time" with tpbconv, will the starting time of
> extended trajectory be from 30ns.

Yes... or you could have made a backup and tried it to see :-)


More information about the gromacs.org_gmx-users mailing list