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                                            Kairi Furui

Tutorial error in the "water/nvt" process (nvt_grompp.log: Fatal error: Invalid atom number 3780 in indexfile)

I encountered the same problem. It seems that the implementation of the path to the index file provided for the water system in `prepare_dual_topology.py` is incorrect. For example, in `runall_FXR_12-FXR_74_water.sh`,...

Same ligands, same protein PDBQTs - Only fast mode is working

Hi, I seem to be facing a similar problem in my environment (Tesla P100-SXM2-16GB). (it works on my RTX3090) For instance, even when I try to specify the maximum GPU...