[gmx-users] Extending Simnulation - how analyze?

Andrea Spinelli spinelli87 at gmail.com
Mon Jul 13 23:17:50 CEST 2015

I’m new user of Gromacs and I need extend a simulation of 1000ps.
On Gromacs 5.0.5 I use this command line as tutorial said.

gmx convert-tpr -s md_0_1.tpr -extend 1000 -o md_0_2.tpr
gmx mdrun -v -s md_0_2.tpr -cpi md_0_1.cpt -append

It produced the md_0_2.tpr , but when I run rms command to watch the state of RMSD, it show only first 1000 ps, not from 0 to 2000 ps. Why? 
What is the command I have to use?

to view rmds I use this command line:
gmx rms -s md_0_2.tpr -f md_0_1.xtc -o rmsd.xvg

Thanks a lot.

Andrea Spinelli

Please do not print this email unless really need to.
Save paper, save trees, save space, save money - life matters.

More information about the gromacs.org_gmx-users mailing list