TechnionYP5779 / SimuMole

Computer simulation method that displays the physical movements of atoms and molecules.
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Replace "Create Simulation" form with multi-step form #69

Closed IlanitSmul closed 5 years ago

IlanitSmul commented 5 years ago

Include the following steps:

  1. Upload the pdb files.
  2. Determining the relative position between the proteins.
  3. Setting parameters for simulation (for OpenMM).
  4. Display the simulation.

Validation checks must be performed at each step, for example: Step 1: Check that the pdb ID exists, testing that the protein can be displayed with OpenMM(the selected force field is suitable for this protein). Step 2: Check that the proteins do not collide with each other as a result of the selected position.

To do this, we need to support the possibility of passing the data between the steps/forms.

IlanitSmul commented 5 years ago

commit a4e3eac7310d735298b327f222fd32a98dc2d1aa: replacing the original form with a multi-step form. currently without validation checks or passing data between steps (creating the simulation is only done after submitting the last form)

IlanitSmul commented 5 years ago

done, see pull request #74