+In order to submit a job you need to provide its name:
+
+
+
+The following three types of simulations can be run with the UNRES server:
+local minimization, molecular dynamics and replica exchange molecular dynamics:
+
+
+
+Use the "Save & submit" button to start calculations.
+
+
+Use the "Refresh" button to check the status of a simulation:
+
+
+
+until
+
+
+After the server job has been submitted the "waiting in the queue to
+start" message will be displayed in the status field, which will subsequently change
+to "running", "postprocessing", and "done". While the job has the "running"
+status, the percentage of job accomplishment is displayed.
+It should be noted that the "100%" accomplishment refers to the production
+phase of a job, after which the postprocessing phase is triggered which also takes
+some time (up to several minutes when making a movie from an MD trajectory is
+requested) and whose progress is not monitored. The page is autorefreshed every 30 sec.
+
+Any single job can by accessed later (for at least 14 days) using the address of the web page
+displayed after job submission: e.g.
+http://unres-server.chem.ug.edu.pl/details1/570cf15fc638493893ece1f011ea0182/984/
+
+Registered users can save all their jobs and access them later after logging in.
+Note that the results will be available for a limited period of time,
+depending on the storage space availability (at least 30 days).
-{% endblock %}
\ No newline at end of file
+
+
+
You can use "Load example data" button before submitting calculations
+to try examples listed below:
+
+
+
Local minimization of protein A (PDB code:1BDD) structure
+
+
+
+
Molecular dynamics of IGG-binding domain from streptococcal protein G
+(PDB code:1IGD) starting from the experimental structure
+
+
+
+Replica exchange molecular dynamics of the Trp-Cage miniprotein (PDB
+code:1L2Y) starting from the extended chain
+
+
+
+
+Advanced mode enables the user to change more parameters for each type of
+simulation. Separate examples are provided (use the Load example data button as
+in the Basic mode):
+
+
+Minimization of the P8MTCP1 disulfide-bonded helical hairpin miniprotein
+(PDB code: 1EI0).
+
+
+
+
+Canonical MD simulations of the Trp-Cage miniprotein (PDB code:1L2Y)
+starting from the extended chain.
+
+
+
+
+
+MREMD simulations of 5G3Q:B (CASP12 target T0882)
+
+
+
+
+
+
+
+Distance distribution restrained (simulated SAXS data)
+replica exchange molecular dynamics of
+Bacteriocin CbnXY (PDB code:5UJQ) starting from the extended chain.
+
+(Use Load SAXS 1 example button in advanced mode)
+
+
+
+
+
+Distance distribution restrained (real SAXS data)
+replica exchange molecular dynamics of
+the central portion of Factor H (PDB code:2KMS).
+
+(Use Load SAXS 2 example button in advanced mode)
+
+