11 September 2023 1 9K Report

Dear all,

I have been trying to create a complex for MD simulation in gromacs of Calcium sensing receptor venus fly trap domain with tryptophan in the binding site as it is part of the crystal structure. However, there is an OXT terminal oxygen which CHARMM 36 does not read and a nitrogen atom N that OPLS-AA gives an error for.

I am stumped. I tried using the CHARMM-GUI to create the ligand files for gromacs but it also has an OXT oxygen atom. I used the bound ligand as well as a fresh ligand from pubchem, the problem remains that it is not recognised by Charmm ff.

Please let me know how to prepare my complex?

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