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Update simulationOptions.html
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Equilibration & Restart changed to Checkbox
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@talagayev
talagayev authored Aug 9, 2024
1 parent 60cf5fb commit 5856890
Showing 1 changed file with 31 additions and 30 deletions.
61 changes: 31 additions & 30 deletions openmmdl/openmmdl_setup/templates/simulationOptions.html
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</ul>
<div class="tab-content">
<div id="simulation" class="tab-pane fade in active">
<p/>
<div class="form-group">
<label for="sim_length">Simulation Length (ns)</label>
{{ textfield('sim_length', 'The total length of the simulation in ns.') }}
</div>
<div class="form-group">
<label for="equilibration_length">Equilibration Length (ns)</label>
{{ textfield('equilibration_length', 'The length of the equilibration in ns.') }}
</div>
<div class="form-group">
<label for="platform">Platform</label>
{{ choice('platform', 'Select the platform to use. This must match the hardware you plan to run the simulation on.', [
('Reference', 'Reference', 'The Reference platform is useful for testing, but not recommended for production simulations.'),
('CPU', 'CPU', 'Run the simulation on a conventional CPU'),
('CUDA', 'CUDA', 'Run the simulation on an NVIDIA GPU'),
('OpenCL', 'OpenCL', 'The OpenCL platform on various kinds of hardware, including NVIDIA, AMD, and Intel GPUs')]) }}
</div>
<div class="form-group" id="precisionRow">
<label for="precision">Precision</label>
{{ choice('precision', 'Select the level of numerical precision to use.', [
('single', 'Single', 'Most calculations are done in single precision. This is the fastest option.'),
('mixed', 'Mixed', 'Use a mix of single and double precision to give reasonably high performance, but better energy conservation than single precision. This is recommended for constant energy simulations.'),
('double', 'Double', 'All calculations are done in double precision. This can be very slow.')]) }}
</div>
<p/>
<div class="form-group">
<label for="sim_length">Simulation Length (ns)</label>
{{ textfield('sim_length', 'The total length of the simulation in ns.') }}
</div>
<div class="form-group">
<label for="equilibration">Equilibration/Minimization</label>
{{ choice('equilibration', 'Select if minimization and equilibration protokolls should be executed before the production run.', [
('equilibration', 'Equilibration and Minimization', 'OpenMMDL will execute a full prepared minimization and equilibration protocoll for proteins.'),
('minimization', 'Minimization', 'OpenMMDL will only execute a minimization.'),
('None', 'None', 'No minimization or equilibration will be executed. Directly begins with production run') ])}}
</div>
<div class="form-group">
<label for="platform">Platform</label>
{{ choice('platform', 'Select the platform to use. This must match the hardware you plan to run the simulation on.', [
('Reference', 'Reference', 'The Reference platform is useful for testing, but not recommended for production simulations.'),
('CPU', 'CPU', 'Run the simulation on a conventional CPU'),
('CUDA', 'CUDA', 'Run the simulation on an NVIDIA GPU'),
('OpenCL', 'OpenCL', 'The OpenCL platform on various kinds of hardware, including NVIDIA, AMD, and Intel GPUs')]) }}
</div>
<div class="form-group" id="precisionRow">
<label for="precision">Precision</label>
{{ choice('precision', 'Select the level of numerical precision to use.', [
('single', 'Single', 'Most calculations are done in single precision. This is the fastest option.'),
('mixed', 'Mixed', 'Use a mix of single and double precision to give reasonably high performance, but better energy conservation than single precision. This is recommended for constant energy simulations.'),
('double', 'Double', 'All calculations are done in double precision. This can be very slow.')]) }}
</div>
</div>

<div id="output" class="tab-pane fade">
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</div>
</div>
<div class="form-group">
<label for="restart_checkpoint">restart_checkpoint</label>
{{ choice('restart_checkpoint', 'Restart MD Simulation from checkpoint', [
('yes', 'yes', 'Restart from checkpoint'),
('no', 'no', 'Dont restart')]) }}
<label><input type="checkbox" name="restart_checkpoint" id="restart_checkpoint" oninput="optionChanged()" {{ 'checked' if session['restart_checkpoint'] else '' }}> Restart MD Simulation from checkpoint</label>
</div>
<div class="form-group" id="restart_step">
<label for="restart_step">Restart_step</label>
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document.getElementById("wc_distance").hidden = (openmmdl_analysis != 'Yes' || stable_water != 'True');
document.getElementById("binding_mode").hidden = (openmmdl_analysis != 'Yes');
document.getElementById("min_transition").hidden = (openmmdl_analysis != 'Yes');
restart_checkpoint = document.getElementById("restart_checkpoint").value;
document.getElementById("restart_step").hidden = (restart_checkpoint != 'yes');
restart_checkpoint = document.getElementById("restart_checkpoint").checked;
document.getElementById("restart_step").hidden = !restart_checkpoint;
nonbondedMethod = document.getElementById("nonbondedMethod").value;
document.getElementById("cutoffRow").hidden = (nonbondedMethod == 'NoCutoff');
document.getElementById("ewaldTolRow").hidden = (nonbondedMethod != 'PME');
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</script>
{% endblock %}


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