[gmx-users] How to fi all atoms and to calculate the energy

[osmair oliveira]

Hi Luis,
If you want only the initial energy, you can try minimize your
system using gradient conjugate (cg) or steepest descent (steep) algorithm
with large value of tolerance (emtol). Of course, using steeps of MD from GROMACS.

I hope this help.

Ph.D. Osmair V. Oliveira
Federal University of Sao Carlos 
Brazil

Date: Wed, 29 Jul 2009 08:22:38 -0300
From: luis.scott at ufabc.edu.br
To: gmx-users at gromacs.org
Subject: [gmx-users] How to fi all atoms and to calculate the energy




Is it posible to calculate the energy of a protein without to execute any steps of MD ?  I need to claculate the initla enregy but wihtout excute stesp of dynamic.
How do I fix all atoms of a protein in Gromacs ?
 
Thanks
best regards 
-- 
Prof. Dr. Luis Paulo Scott
CMCC- Centro de Matemática, Computação e Cognição
Universidade Federal do ABC
Grupo de Pesquisa em Biologia Computacional





-- 
Prof. Dr. Luis Paulo Scott
CMCC- Centro de Matemática, Computação e Cognição
Universidade Federal do ABC
Grupo de Pesquisa em Biologia Computacional


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