[gmx-users] Extending Simnulation - how analyze?

[V.V.Chaban]

The no-headache route is:

mv confout.gro conf.gro
grompp
mdrun
trjcat -f *.trr -o fixed.trr





On Mon, Jul 13, 2015 at 6:45 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 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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