[gmx-users] trjcat -settime option

[David van der Spoel]

m-hatake at jaist.ac.jp wrote:
> Hello, again
> 
> I'm sorry I had a mistake about my question.
> 
>  When using tpbconv command to make a new topol.tpr and
>  continue a simulation due to some computer problems(e.g. power failure),
>  should I select _l_ option?
tpbconv -s old-topol -e ener -f traj -o new-topol

>  
>  When I change confout.gro into conf.gro and continue
>  a simulation, should I select _c_ option?
for grompp yes, but tpbconv is preferred as the simulation will be 
binary compatible with the previous one when combining the two.

> 
> Best Regards,
> Masa
> --
> Masaomi Hatakeyama
> Ph.D Candidate(Knowledge Science, JAIST)
> m-hatake at jaist.ac.jp
> 
> 
> From: m-hatake at jaist.ac.jp
> Subject: [gmx-users] trjcat -settime option
> Date: Wed, 19 Apr 2006 12:57:28 +0900 (LDT)
> 
> 
>>Hi everyone,
>>
>>I'd like to ask a easy question today.
>>(I didn't understand the command explanation 
>> because of my poor english skill)
>>
>>Please teach me the difference c(continue) and l(last)
>>when using -settime option with trjcat command.
>>
>>I have several trajectory files and want to conbine them,
>>but I have two types.
>>one of them: changing confout.gro into conf.gro and continue the simulation.
>>the other: using tpbconv command to make a new topol.tpr due to some 
>>computer problems and continue the simulation.
>>
>>When using tpbconv command to make a new topol.tpr and
>>continue a simulation due to some computer problems(e.g. power failure),
>>should I use -l option?
>>
>>When I change confout.gro into conf.gro and continue
>>a simulation, should I use -o option?
>>
>>
>>If I don't use -settime option, what happen?
>>
>>Thanks in advance,
>>
>>Masa
>>--
>>Masaomi Hatakeyama
>>Ph.D Candidate(Knowledge Science, JAIST)
>>m-hatake at jaist.ac.jp
>>
>>
>>
>>
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> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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