[gmx-users] pdb file format

[Nuno R. L. Ferreira]

Hi 

Suppose you meant pdb and not pdf.
Do you have already the topology for your molecule?
If not, go to PRODRG and build your topology first. Then change the resname to your own choice. Proceed to pdb2gmx.

Regards,
NUno


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Nuno Ricardo Santos Loureiro da Silva Ferreira
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra - Portugal
Fax: +351 239 827703  - www.biolchem.qui.uc.pt
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  ----- Original Message ----- 
  From: Eric Germaneau 
  To: gmx-users at gromacs.org 
  Sent: Monday, February 09, 2004 2:44 PM
  Subject: [gmx-users] pdb file format


  Hello,

  Does someone can explaine to me how to set a pdf file?
  In fact I'm able to get it, but I don't what I should put for the "resName" column. I'm studing an organic molecular crystal, I use babel to convert a shelx file,  and it put "UNK" for the "resName" column. It seems that pdb2gmx doesn't like that ...
  Thank you.
  Regards,


                      Eric Germaneau.


  -- 
  Eric Germaneau

  Assistant Doctorant

  Laboratoire de Cristallographie 
  EPFL - SB - IPMC 
  BSP 518 
  CH-1015 Lausanne 
  Switzerland 

  Eric.Germaneau at epfl.ch
  http://wwwpeople.unil.ch/eric.germaneau/

  Tel.: +41 (0)21 / 6 93 06 36
  Fax.: +41 (0)21 / 6 93 05 04 
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