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Hi, I am facing the following error on running the gromacs trajectory and tpr file in PYCONTACT. The atom selection command i used is selection1- segid seg_0_Protein_chain_A , selection2- segid seg_1_ligand name, as used by Mohammad Tasyriq in the article (https://www.sciencedirect.com/science/article/pii/S2352340920312439?via%3Dihub). However I still face the selection error as below. "Error while loading data: Probably you specified an atom selection with 0 atoms or invalid input files."
Please help me about how to choose the atom selection for Protein-ligand GROMACS trajectory to find contacts between the protein and ligand.
Looking forward for early response.
Thanks and Regards
Gagandeep
The text was updated successfully, but these errors were encountered:
Hi, I am facing the following error on running the gromacs trajectory and tpr file in PYCONTACT. The atom selection command i used is selection1- segid seg_0_Protein_chain_A , selection2- segid seg_1_ligand name, as used by Mohammad Tasyriq in the article (https://www.sciencedirect.com/science/article/pii/S2352340920312439?via%3Dihub). However I still face the selection error as below.
"Error while loading data: Probably you specified an atom selection with 0 atoms or invalid input files."
Please help me about how to choose the atom selection for Protein-ligand GROMACS trajectory to find contacts between the protein and ligand.
Looking forward for early response.
Thanks and Regards
Gagandeep
The text was updated successfully, but these errors were encountered: