[gmx-users] Structure of the input

[Lara Bunte]

Hi

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. 


Greetins
Lara
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110920/705ac0bc/attachment.html>