[gmx-users] Structure of the input

Lara Bunte lara.bunte at yahoo.de
Tue Sep 20 18:21:39 CEST 2011


I have a geometry in a textfile which looks like that: 

N                     2.823790   -0.041893    0.737832
C                     3.563329   -1.141307    0.332899
O                     4.781032   -1.165954    0.346660

You see the atom and then three spatial coordinates. I renamed it to file.pdb an give it into gromacs by pdb2gmx -f file.pdb but it did not work. How I have to change this input file? 

My first aim is to do an energy minimization. 

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