Hello everyone!
I want to calculate MMGBSAP/PBSA for my transmembrane protein-ligand complex following solvation with explicit membrane with equilibration for 10 ns and10ns of Dynamics (NAMD). I looked in the community and saw that there was a protocol posted in 2020 to do that (https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/home?content=swym:prd:R1132100503382:qnaquestion:lnrXrUWCTcGLD4leymnKug&media=swym:prd:R1132100503382:media:ssBFnMMrQkys9iZRbYnZNQ) however, I am getting the error:
"Trajectory file could not be processed with Input Typed Molecule. Verify that the contain the same atoms.
CEvaluateExpression::onProcess: Pipeline Pilot exception rethrown
-> 'Custom Manipulator (PilotScript)' ('error if dcd cannot be processed'); Location: 41 - error during Data Record Processing phase
CProtocolStd::onProcess: Pipeline Pilot exception rethrown
CProtocol::onProcess: Pipeline Pilot exception rethrown
CComponentRunner::CallProtocolOnProcess: exception caught, calling onFinalize before rethrow
Protocol Binding Free Energy - Single Trajectory, user scitegicadmin: Pipeline Pilot exception caught
Protocol Binding Free Energy - Single Trajectory, user scitegicadmin: Protocol failed: Pipeline Pilot error
Pipeline Pilot Server version 23.1.100.97
Server OS: Windows"
Can someone please help me with this issue? Thank you!