Hi Tsjerk,
Thank you very much from your reply, I think you're right, my problem is about
python installation, I take error when I want to install python 2.5 and 2.6,
now I am installing the python 2.3. My workflow is according to what you said
me means:
# Get a clustered reference frame
trjconv -s md.tpr -f md.trr -o cluster.gro -pbc cluster -dump 200000
# Extract the first part of the trajectory
trjconv -s md.tpr -f md.trr -n index.ndx -o 1a.xtc -e 19999
# Reverse it
./xtcrev.py 1a.xtc > 1a-rev.xtc
and it wasn't ran here, after installation of python I will practice again your
workflow. I hope work this time.
I thank you very very much again.
Best Regards
Sara
________________________________
From: Tsjerk Wassenaar <tsje...@gmail.com>
To: mohammad agha <mra...@yahoo.com>; Discussion list for GROMACS users
<gmx-users@gromacs.org>
Sent: Saturday, December 31, 2011 2:18 PM
Subject: Re: Fw: [gmx-users] trjconv in martini
Hi Sara,
You do have python installed, don't you? Maybe you have to have
version 2.5 or 2.6 for this to work, although I think it's not using
any features that were not already in 2.3 or 2.4.
Can you post the workflow you're trying now, pasting the exact commands you use?
Cheers,
Tsjerk
On Sat, Dec 31, 2011 at 10:29 AM, mohammad agha <mra...@yahoo.com> wrote:
> Hi Tsjerk,
>
> Thanks for your reply, yes, I did this, too! but my problem wasn't solved!
>
> Best Regards
> Sara
>
> ________________________________
> From: Tsjerk Wassenaar <tsje...@gmail.com>
> To: mohammad agha <mra...@yahoo.com>; Discussion list for GROMACS users
> <gmx-users@gromacs.org>
> Sent: Saturday, December 31, 2011 11:42 AM
> Subject: Re: Fw: [gmx-users] trjconv in martini
>
> Hi Sara,
>
> Please find the script as attachment. When saved, you have to make it
> executable using
>
> chmod +x xtcrev.py
>
> Then it should work...
>
> Cheers,
>
> Tsjerk
>
> On Sat, Dec 31, 2011 at 5:59 AM, mohammad agha <mra...@yahoo.com> wrote:
>> Hi Tsjerk,
>>
>> Thank you for your reply, yes it is #!/usr/bin/env python
>> May I ask you to help me?
>>
>> Best Regards
>> Sara
>>
>> ________________________________
>> From: Tsjerk Wassenaar <tsje...@gmail.com>
>> To: mohammad agha <mra...@yahoo.com>; Discussion list for GROMACS users
>> <gmx-users@gromacs.org>
>> Sent: Friday, December 30, 2011 8:06 PM
>> Subject: Re: Fw: [gmx-users] trjconv in martini
>>
>> Hi Sara,
>> Make sure the first line of the script is:
>> #!/usr/bin/env python
>> Cheers,
>> Tsjerk
>>
>> On Dec 30, 2011 1:25 PM, "mohammad agha" <mra...@yahoo.com> wrote:
>>
>> ----- Forwarded Message ----- From: mohammad agha <mra...@yahoo.com> To:
>> Tsjerk Wassenaar <tsjerkw@...
>>
>> --
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>
>
> --
> Tsjerk A. Wassenaar, Ph.D.
>
> post-doctoral researcher
> Molecular Dynamics Group
> * Groningen Institute for Biomolecular Research and Biotechnology
> * Zernike Institute for Advanced Materials
> University of Groningen
> The Netherlands
>
>
>
> --
> gmx-users mailing list gmx-users@gromacs.org
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--
Tsjerk A. Wassenaar, Ph.D.
post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands
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