[gmx-users] how to restart a job in grmacs

[SHAHEE ISLAM]

if i want to store 10-15 ns .xtc file in a different .xtc file then
what should i do.
thanking you

On 12/27/18, SHAHEE ISLAM <islamshahee at gmail.com> wrote:
> thank you so much.
>
> On 12/27/18, spss4 at iacs.res.in <spss4 at iacs.res.in> wrote:
>>   ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
>>     Date: Thu, 27 Dec 2018 16:52:17 +0530
>>     From: SHAHEE ISLAM <islamshahee at gmail.com>
>> Reply-To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] how to restart a job in grmacs
>>       To: gmx-users at gromacs.org
>>
>>> thank you
>>> is the trajectory wil be from 0-15 ns or it will be from 10-15 ns.
>>>
>>> On 12/27/18, spss4 at iacs.res.in <spss4 at iacs.res.in> wrote:
>>>> ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
>>>>     Date: Thu, 27 Dec 2018 16:41:21 +0530
>>>>     From: SHAHEE ISLAM <islamshahee at gmail.com>
>>>> Reply-To: gmx-users at gromacs.org
>>>> Subject: Re: [gmx-users] how to restart a job in grmacs
>>>>       To: gmx-users at gromacs.org
>>>>
>>>>> thank you so much for your reply.
>>>>> -extend 5000 what does it signify.if the time step is 2 fs then by
>>>>> simply multiplying these two it will give 10 ns.
>>>>> thanking you
>>>>>
>>>>> On 12/27/18, spss4 at iacs.res.in <spss4 at iacs.res.in> wrote:
>>>>>> ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
>>>>>>     Date: Thu, 27 Dec 2018 16:16:18 +0530
>>>>>>     From: SHAHEE ISLAM <islamshahee at gmail.com>
>>>>>> Reply-To: gmx-users at gromacs.org
>>>>>> Subject: [gmx-users] how to restart a job in grmacs
>>>>>>       To: gmx-users at gromacs.org
>>>>>>
>>>>>>> hi,
>>>>>>> i have run a simulation for 10 ns but after 4 ns due to power off
>>>>>>> the
>>>>>>> job stopped.Then using this gmx mdrun -s md_0_10ns.tpr -cpi
>>>>>>> md_0_10ns.cpt,continue the left simulation.Now after normal
>>>>>>> termination of 10 ns how i wll do the next 5 ns simulation after
>>>>>>> this
>>>>>>> 10 ns.
>>>>>>> thanking you
>>>>>>> shahee
>>>>>>> --
>>>>>>> Gromacs Users mailing list
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>>>>>>
>>>>>> Hi
>>>>>> You can extend the job by generating a new tpr file
>>>>>> gmx convert-tpr -s old.tpr -extend 5000 -o new.tpr
>>>>>> then restart the job
>>>>>> gmx mdrun -s new.tpr -cpi state.cpt
>>>>>>  This will continue the run from 10 ns.
>>>>>> Sunipa
>>>>>> ----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----
>>>>>> --
>>>>>> Gromacs Users mailing list
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>>>>>
>>>>> --
>>>>> Gromacs Users mailing list
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>>>>
>>>> Hi
>>>> -extend 5000 means you want to extend 5000 ps or 5 ns extra after 10
>>>> ns. So
>>>> your final trajectory will be for 15 ns.
>>>>
>>>> Sunipa
>>>>
>>>> ----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----
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>>>> Gromacs Users mailing list
>>>>
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>>>
>>> --
>>> Gromacs Users mailing list
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>>
>> It will be from 0 to 15 ns. When you will run the job after extending the
>> job it will update the trajectory after 10 ns.
>>
>> ----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----
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>