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

2009-07-29 Thread osmair oliveira
Sao Carlos Brazil Date: Wed, 29 Jul 2009 08:22:38 -0300 From: luis.sc...@ufabc.edu.br To: gmx-users@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

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

2009-07-29 Thread Mark Abraham
XAvier Periole wrote: 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 ? Hasn't that been answered a few days ago!? just run a zero

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

2009-07-29 Thread XAvier Periole
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 ? Hasn't that been answered a few days ago!? just run a zero step md simulation.

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

2009-07-29 Thread Luis Paulo
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, Compu