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