[gmx-users] (no subject)

[Nuno R. L. Ferreira]

  ----- Original Message ----- 
  From: SLN Prasad Reddy 
  To: gmx-users at gromacs.org 
  Sent: Monday, July 19, 2004 2:54 PM
  Subject: [gmx-users] (no subject)


   
  Hello gromacs users,
      How long Position restrain run will take for system having 55455 atoms. Kindly mail me. Many thanks in advance

  Prasad reddy. 


  It depends on many factors: computer speed, and of course your run settings, namely the step between integrations and the time lenght of your run.
  Of course, a position restrained run generally its not long, it depends on the user needs.  If you just want to accomodate the solvent around your solute, 20 ps could be enough, at least for water.

  Regards,
  Nuno



  ######################################
  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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