[gmx-users] problem in extending MD in Gromacs 2018

Ladan Mafakhe stud.l_mafakher at pasteur.ac.ir
Mon Oct 15 23:48:29 CEST 2018


I use Gromacs 2018. I ran one of my MD run. after finishing my MD I want to extend my PDB. I used these command as you say in Gromacs documentation2018. but my MD run did not extend and it started from the first step. why this happened and how I can fix it. the commands that I used:

gmx convert-tpr -s md_0_1.tpr -o md-ex.tpr -until 40000

gmx mdrun -v -s md-ex.tpr -e md-ex.edr -c md-ex.gro -o md-ex.trr -g md-ex.log

and I used this extending command too but I got same error:

gmx convert-tpr -s previous.tpr -extend timetoextendby -o next.tpr

gmx mdrun -s next.tpr -cpi state.cpt

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