diff --git a/openmmdl/openmmdl_setup/templates/simulationOptions.html b/openmmdl/openmmdl_setup/templates/simulationOptions.html index f2237470..e9ccbb62 100644 --- a/openmmdl/openmmdl_setup/templates/simulationOptions.html +++ b/openmmdl/openmmdl_setup/templates/simulationOptions.html @@ -31,30 +31,33 @@
-

-

- - {{ textfield('sim_length', 'The total length of the simulation in ns.') }} -
-
- - {{ textfield('equilibration_length', 'The length of the equilibration in ns.') }} -
-
- - {{ 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')]) }} -
-
- - {{ 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.')]) }} -
+

+

+ + {{ textfield('sim_length', 'The total length of the simulation in ns.') }} +
+
+ + {{ 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') ])}} +
+
+ + {{ 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')]) }} +
+
+ + {{ 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.')]) }} +
@@ -151,10 +154,7 @@
- - {{ choice('restart_checkpoint', 'Restart MD Simulation from checkpoint', [ - ('yes', 'yes', 'Restart from checkpoint'), - ('no', 'no', 'Dont restart')]) }} +
@@ -395,8 +395,8 @@ 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'); @@ -452,3 +452,4 @@ {% endblock %} +