[gmx-users] combine two gro into one

[Tom Piggot]

Or you can do the renumbering through feeding the file through editconf.

Tom

Justin A. Lemkul wrote:
> Sikandar Mashayak wrote:
>   
>> yeah I know its simple, but only concern I have is that, the index of 
>> atom/residue in two files may not be in agreement, so I have to 
>> change/shift index of atoms in one of the file.
>>
>> but anyway I guess I will have to do it manually....
>>
>>     
>
> That part can be done with genconf -renumber.
>
> -Justin
>
>   
>> thanks
>> sikandar
>>
>> On Thu, May 13, 2010 at 10:02 PM, Justin A. Lemkul <jalemkul at vt.edu 
>> <mailto:jalemkul at vt.edu>> wrote:
>>
>>
>>
>>     Sikandar Mashayak wrote:
>>
>>         I need to do water channel simulations... I have two gro files
>>         with me...one for wall atoms and one for water atoms...assuming
>>         the co-ordinates of atoms are appropriate, I just need to rename
>>         the indices of each atom appropriately and append one file to
>>         another....I plan to do it by hand...but it will be great if
>>         there is an automatic way of doing it in gromacs?
>>
>>
>>     This is a simple task that can be done with the Unix 'cat' command.
>>      Thus there is no Gromacs tool that reproduces this function.  A few
>>     seconds with a text editor after concatenation to remove unnecessary
>>     title lines and box vectors and you're done, assuming (as you've
>>     said) that all the coordinates are appropriately defined.  The whole
>>     process probably takes less typing than sending this email :)
>>
>>     -Justin
>>
>>         thanks
>>         sikandar
>>
>>
>>     -- 
>>     ========================================
>>
>>     Justin A. Lemkul
>>     Ph.D. Candidate
>>     ICTAS Doctoral Scholar
>>     MILES-IGERT Trainee
>>     Department of Biochemistry
>>     Virginia Tech
>>     Blacksburg, VA
>>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
>>     ========================================
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>>     
>
>   

-- 
Dr Thomas Piggot
University of Southampton, UK.