Closed sverhoeven closed 3 months ago
For protein allow user to select residues that are part of the binding site. The selected residues will be used
Use ilrmsdmatrix module instead of rmsdmatrix
The user must supply ligand param and top file as otherwise the topoaa fails.
Would be nice if server could generate those files on the fly using for example ambertools see https://workflowhub.org/workflows/293?version=1 . The param and top file could be generated by haddock3 topoaa module or some webservice or some browser based library. Refs https://github.com/haddocking/haddock3/issues/914
Fixed in #130
sverhoeven
commented
3 months ago sverhoeven
commented
3 months ago
For protein allow user to select residues that are part of the binding site. The selected residues will be used
Use ilrmsdmatrix module instead of rmsdmatrix
The user must supply ligand param and top file as otherwise the topoaa fails.
Would be nice if server could generate those files on the fly using for example ambertools see https://workflowhub.org/workflows/293?version=1 . The param and top file could be generated by haddock3 topoaa module or some webservice or some browser based library. Refs https://github.com/haddocking/haddock3/issues/914