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. the energy of the system (possibly
tour protein)
will be written in the log file.
you do not need to fix the protein atoms ... they won't move since you
do not
run an md ..
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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