[gmx-users] How can I remove water and ion molecules

[Gerrit Groenhof]

make an index file entry with the stuff you want to write in your pdb,  
and use editconf -n to dump only that.


On Sep 25, 2006, at 5:05 PM, Guillem Portella wrote:

>
> man grep
>
> with special attention to -v option
>
> bounus ball: it also works before em and md
>
> Cheers
>
>
> On Monday 25 September 2006 15:55, jahanshah ashkani wrote:
>> Hi,
>> How can I remove water and ion molecules from the pdb file after  
>> energy
>> minimization and molecular dynamic simulation? Thank you very much.
>>
>> Sincerely yours,
>>
>>
>> Jahanshah Ashkani,
>> PhD student of Biotechnology & Genetics,
>> University of the Western Cape,
>> Biotechnology Department,
>> Private Bag X17,
>> 7735 Bellville,
>> Cape Town,
>> South Africa
>> jashkani at mail.biotech.uwc.ac.za
>>
>> ---------------------------------
>> Do you Yahoo!?
>>  Everyone is raving about the  all-new Yahoo! Mail.
>
> --  
> ***************************************************************
>  Guillem Portella
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