GROMACS version: 2022
GROMACS modification: Yes
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Can GROMACS umbrella sampling break two bonded atoms in a ligand? Example: using umbrella sampling to show the maximum force to break the carbon and oxygen bond in carbon dioxide molecule.
Bonds cannot break or form in classical MD. The topology is fixed. Attempting to break a bond with an applied force would just lead to numerical instability and a crash of the simulation.
Okay, thank you. That makes sense. Going to need to use a quantum mechanical approach to break the bond. I want to have a simulation where I can show the breaking of molecular bonds. Is there a helpful installation instructions guide on installing cp2k and linking it to GROMACS. I have looked and tried some I found searching, but I am unsuccessful at installing it.
As well as, a simulation that will make bonds.
I am new to Cp2k. Is there a video that shows where I can generate the Cp2K input file .inp? Is there a video where I can convert GROMACS files into a cp2k input file, .inp?
Okay, thank you. That makes sense. Going to need to use a quantum mechanical approach to break the bond. I want to have a simulation where I can show the breaking of molecular bonds. Is there a helpful installation instructions guide on installing cp2k and linking it to GROMACS. I have looked and tried some I found searching, but I am unsuccessful at installing it.