[gmx-users] Chop the files

[Gia Maisuradze]

Hi,

I have finished MD simulations of protein for 10ns and got .trr, .xtc, .tpr 
files for 10ns. Is it possible to "chop" these files to ten separate files 
from 0 to1ns, 1ns to 2ns, 2ns to 3ns, ..., 9ns to 10ns?

Thanks,

Gia

----- Original Message ----- 
From: "David van der Spoel" <spoel at xray.bmc.uu.se>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Friday, June 17, 2005 1:55 AM
Subject: Re: [gmx-users] Continuation of finished job


> On Thu, 2005-06-16 at 14:17 -0700, Gia Maisuradze wrote:
>> David,
>>
>> Thanks again. I am running MD for 10ns. I have renamed .trr , .xtc and 
>> other
>> output files for this run. I believe that when MD simulation will be 
>> done,
>> these new output files will contain the information of all entire 20ns
>> (10ns+10ns) simulation. Is it correct?
>>
> yes. use trjcat to concatenate trajectories and eneconv for energy
> files.
>> Thanks,
>>
>> Gia
>>
>>
>> ----- Original Message ----- 
>> From: "David" <spoel at xray.bmc.uu.se>
>> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>> Sent: Thursday, June 16, 2005 1:30 PM
>> Subject: Re: [gmx-users] Continuation of finished job
>>
>>
>> > On Thu, 2005-06-16 at 12:41 -0700, Gia Maisuradze wrote:
>> >> David,
>> >>
>> >> Thanks for your reply. I have used tpbconv for creation of run input 
>> >> file
>> >> .tpr. So now I just need to run full MD simulation (no MD run with
>> >> position
>> >> restraints). Am I correct?
>> > Yes.
>> >
>> >
>> > -- 
>> > 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://xray.bmc.uu.se/~spoel
>> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>> >
>> > _______________________________________________
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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://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
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