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
[EMAIL PROTECTED]
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