Set up a test that iteratively creates a molecule with all possible two character atom types and does a single point MD calculation. Check that it yields the same energy. Find a test molecule with as many functional groups as possible.
This will help identify the parts of AMBER that are hard-coded to recognize atom types.
Set up a test that iteratively creates a molecule with all possible two character atom types and does a single point MD calculation. Check that it yields the same energy. Find a test molecule with as many functional groups as possible.
This will help identify the parts of AMBER that are hard-coded to recognize atom types.