In order to submit a job you need to provide its name:</h4>
<p>
<img src="static/name.png" style="border:2px solid blueviolet">
-
+<p>
UNRES server allows three types of simulations:
-local minimization, molecular dynamics, replica exchange molecular dynamics:
+local minimization, molecular dynamics and replica exchange molecular dynamics:
<p>
<img src="static/types.png" style="border:2px solid blueviolet">
<p>
Use "Save & submit" button to start calculations.
+<img src="static/submit.png" style="border:2px solid blueviolet">
<p>
Use "Refresh" button to check the status of simulation:
<p>
until
<img src="static/done.png" style="border:2px solid blueviolet">
<p>
-
-
-<h4>Use "Load example data" button before submitting calculations
-to try all examples listed below:</h4>
+The job status information will start from the "waiting in the queue to
+start", then "running" and finally "postprocessing" before "done".
+<p>
+Any single job can by accessed later using the adress of the web page
+displayed after job submission:
+http://unres-server.chem.ug.edu.pl/details1/570cf15fc638493893ece1f011ea0182/984/
+<br>
+Registered users can save all their jobs and access them after login.
+<p>
+<h4>You can use "Load example data" button before submitting calculations
+to try examples listed below:</h4>
<p>
<ol>
<h4><li>Local minimization of protein A (PDB code:1BDD) structure</h4>
<div class="hiders" style="display:none" >
<p>
+In this example only the PDB code of selected protein (1BDD) is provided
+<p>
<img src="static/min.png" style="border:2px solid blueviolet">
-The results of local minimizations show the UNRES model, its total energy
-and overlap on starting structure:
+The results of local minimizations show the UNRES model of 1BDD protein,
+its total UNRES energy and overlap on starting structure:
<p>
<a href="static/min1.png"><img src="static/min1.png" width="300px"></a>
<a href="static/min2.png"><img src="static/min2.png" width="300px"></a>
+<p>
+All files generated during calculations
+can be viewed/download by clicking on "Directory" link.
</div>
</div>
<p>
Evolution of RMSD, fraction of native contacts and
comparison of CA fluctuations to Bfactor is presented
-only when reference structure is provided as in this case.
+only when reference structure is provided as in this example.
</div>
</div>
<hr>
<p>
Finally cluster analysis is performed to select 5 families of conformations,
and representative model from each family is converted to all-atom
-and refined.
+and refined. PDB files can be downloaded by clicking on the picture.
<p>
<a href="static/remd9.png"><img src="static/remd9.png" width="300px"></a>
and replica exchange simulations of 1E0G starting form extended chain
using new UNRES force field and Berendsen thermostat.
+<hr>
+<h4><li>
+Distance distribution restrained (simulated SAXS data)
+replica exchange molecular dynamics of
+Bacteriocin CbnXY (PDB code:5UJQ) starting from the extended chain.
+<br>
+(Use <i>Load example SAXS data</i> button in advanced mode)
+</h4>
+<div>
+ <fieldset class="majorpoints">
+ <legend class="majorpointslegend"
+ style="background-color:#d3d3d3;cursor: pointer;">Show</legend>
+
+ <div class="hiders" style="display:none" >
+<img src="static/saxs1.png" style="border:2px solid blueviolet">
+<br>
+...
+<br>
+<img src="static/saxs2.png" style="border:2px solid blueviolet">
+<p>
+
+Plots of histograms of UNRES energy for each temperature, and
+energy vs temperature are presented.
+The weighted histogram analysis (WHAM) is applied to compute the
+probabilities of the obtained conformations to occur at particular
+temperatures, plots of heat capacity and average RMSD as a functions
+of temperature are shown. Replica exchanges are analyzed.
+<p>
+<a href="static/saxs3.png"><img src="static/saxs3.png" width="300px"></a>
+<a href="static/sasx4.png"><img src="static/saxs4.png" width="300px"></a>
+<a href="static/saxs5.png"><img src="static/saxs5.png" width="300px"></a>
+<a href="static/saxs6.png"><img src="static/saxs6.png" width="300px"></a>
+<a href="static/saxs7.png"><img src="static/saxs7.png" width="300px"></a>
+<a href="static/saxs8.png"><img src="static/saxs8.png" width="300px"></a>
+<a href="static/saxs9.png"><img src="static/saxs9.png" width="300px"></a>
+<a href="static/saxs10.png"><img src="static/saxs10.png" width="300px"></a>
+<p>
+Finally cluster analysis is performed to select 5 families of conformations,
+and representative model from each family is converted to all-atom
+and refined.
+<p>
+<a href="static/saxs12.png"><img src="static/saxs12.png" width="300px"></a>
+
+<p>
+Additionaly the input reference distance distribution and
+distance distributions for 5 final models are plotted.
+<p>
+<a href="static/saxs11.png"><img src="static/saxs11.png" width="300px"></a>
+
+
+</div>
+</div>
+
+
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projects / django_unres.git / blobdiff