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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Sep 25 17:37:43 CEST 2006


jahanshah ashkani wrote:
> Hi,
> How can I remove water and ion molecules from the pdb file after energy 
> minimization and molecular dynamic simulation?

 From a pdb file is easy - just get a text editor and delete those 
lines. Never mind about the atom or residue numbering.

Is this the question you meant to ask?

Mark



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