[gmx-users] Resuming of the trajectory calculation

[James Starlight]

I've already tried to do it in accordance to that instructions!


firstly I've created new tpr file where I changed only duration of my simulation
grompp -f ./mdps/md_sd.mdp -n index -c old.tpr -o new.tpr

then I've launched mdrun

mdrun -v  -s new.tpr -cpi old.cpi -deffnm old -append

where old is the name of all files from old simulation.

after this mdrun produced new set of all files and backuped (to the
#old) previous files. But I want to extend simuklation in my existing
files.

James

2013/2/14 Felipe Pineda, PhD <luis.pinedadecastro at lnu.se>:
> Very frequently it helps just to do some searches by your own and read
> _carefully_ the documentation:
>
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations?highlight=extend
>
>
> On 02/14/2013 08:13 AM, James Starlight wrote:
>>
>> Dear Gromacs Users!
>>
>> I have completed 100ns md trajectory.
>>
>> I 'd like to go on that simulation adding extra 100 ns to the existing
>> trajectory (with appending of both trajectories in single file during
>> that simulation)
>>
>> If I do it just via
>>
>> mdrun -v -cpi md  -deffnm md
>> the simulation have not gone on because the simulation time defined in
>> mdp file was over.
>>
>>
>> on contrary if I define new mdp file via grompt the second trajectory
>> save in the another file
>>
>>
>> Does it possible to continue simulation in the existing file?
>>
>> James
>
>
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