Magdalena wrote:
Hi, i will be grateful for any clue.
Is it possible to extract an energy from finished trajectory? In my case the
trajectory wasn't leading with flag e so it's obvious that I haven't got any
edr files. I know that in log file there is some information about energy but
You didn't get an .edr file at all? Did you specify nstenergy > 0 in the .mdp
file? It seems odd that you didn't get anything. The .edr file is a standard
output file, there is no need to specify any flag to cause it to be written.
I would like to have it in one file. My trajectory is quite long so that why
I wouldn't like to start calcultations from the beginnig in order to achieve
right files. If somebody had a similar situation then would be so kind and
instruct me in right direction? Thanks in advance
You can pass your trajectory file to mdrun -rerun and it will recalculate the
energies.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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