[gmx-users] protein structure prediction

[José Carlos Calvo Tudela]

So,

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?

Thanks

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  
          http://atc.ugr.es/~jccalvo
          34 958 240588   
          646 74 25 54