[gmx-users] gmx convert-tpr, gmx check Q ?
bdmkhtn at yahoo.com
Tue Apr 12 14:19:16 CEST 2016
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr and gmx check. I have a little bit doubt in that. Simulation was calculating 5.000.000 steps, 10ns and it has stopped due to the some cluster time limit. So I want to continue it from that stopped step. So,
gmx convert-tpr -s pro.tpr -f pro.trr -e pro.edr -o pro1.tpr -until 10000 ( it means that when checked the gmx check the .tpr file it says 4688 step and 1 ps. From this step until finish to 10 ps?) And also 10,000 ps is 10 ns right? then why gmx check gave me the 1 ps ? or is it 1 ns ?
Item #frames Timestep (ps)
Step 4688 1
Time 4688 1
Lambda 4688 1
Coords 4688 1
gmx mdrun -deffnm $pro -append -cpi which check point file I should apply pro.cpt OR pro_prev.cpt ?
I would highly appreciate for any answers! Thanks
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