[gmx-users] Extending Simnulation - how analyze?

[Mark Abraham]

Hi,

What did the .log file report about your attempt to append?

Mark

On Mon, Jul 13, 2015 at 11:18 PM Andrea Spinelli <spinelli87 at gmail.com>
wrote:

> Hi,
> 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
>
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