[gmx-users] How to get md_0_2. prefix for all output files during entexding production run, like got during first run md_0_1.

Justin A. Lemkul jalemkul at vt.edu
Sun May 13 19:12:37 CEST 2012

On 5/13/12 12:52 PM, Sangita Kachhap wrote:
> Hello all
> I am running GROMACS Tutorial: KALP15 in POPC
> I have compeleted production run 1 ns now I want to extend it for next 1 ns.
> For this I have used commond:
> tpbconv -s md_0_1.tpr -extend 1000 -o md_0_2.tpr
> mdrun -s nmd_0_2.tpr -cpi md_0_1.cpt
> I am getting files are:
> ener.edr
> md.log
> state.cpt
> state_prev.cpt
> traj.trr
> traj.xtc
> confout.gro
> During first 1 ns production I have got all files with prefix  md_0_1.
> How I can get it (prefix md_0_2. for all the above files)in next 1 ns production
> run.
> Anyone please suggest.

Note the use of -deffnm in the tutorial to set default output names.  If you 
want your files to be called "md_0_2.(extension)" then you need to run:

mdrun -deffnm md_0_2 -cpi md_0_1.cpt



Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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