[gmx-users] protein structure prediction
per.larsson at sbc.su.se
Mon Feb 23 13:01:54 CET 2009
23 feb 2009 kl. 12.55 skrev Mark Abraham:
> José Carlos Calvo Tudela wrote:
>> can I use the GROMACS software to get the energy of a protein
> 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.
If I'm not mistaken, the energy you get from analyse.x program in
Tinker is the potential energy for a protein in is current
conformation, given a particular force-field.
In that case, you might be able to get the same from Gromacs if you do
a simulation with 0 steps, ie without any integration, and then look
at the potential energy terms in the log file (or do many steps, and
look at the energy before the first step)
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