[gmx-users] protein structure prediction

José Carlos Calvo Tudela jccalvo at atc.ugr.es
Mon Feb 23 13:04:21 CET 2009


In my software I make a pdb file with a certain conformation of the 
protein, then I need to know the energy of the conformation (CHARMM, 
AMBER,...), because I perform a minimization process. Is that possible? 
which program can do it in GROMACS?


Jose Carlos

Mark Abraham escribió:
> José Carlos Calvo Tudela wrote:
>> can I use the GROMACS software to get the energy of a protein 
>> conformation?
> Yes, but your question is not well-formed. Only energy differences can 
> have meaning.
>> Up to now I am using TINKER library (analyze program). Is there any 
>> similar software in GROMACS?
> I don't know.
> Mark
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José Carlos Calvo Tudela
Miembro del Departamento de Arquitectura y Tecnología de Computadores (http://atc.ugr.es)
y del Equipo de Desarrollo Web de la Universidad de Granada
Universidad de Granada (http://www.ugr.es)

Contacto: jccalvo at atc.ugr.es  
          34 958 240588   
          646 74 25 54

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