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Currently, all non-protein moieties will be removed from the input structure
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Damietta
OpenMM
Please select residues of interest from the 3D view or the protein sequence. Then, set whether to repack or to mutate those residues, and which mutations you would like to apply.
Note: repacking/mutating of first and last residues is not supported by the current Damietta version.
Perform OpenMM minimization of your protein. Running large numbers of iterations on large proteins is very computationally expensive. If your runs keep failing, try a lower iteration count.
OpenMM iteration count (max. 10000 iterations per run)
Some of the inputs seem to be missing or incorrect. A more useful description of the error will be added in a later version.