Hi,
I have some files from gromacs (the topology and gro file) that I wanted to run using OpenMM. The system contains a protein and some water molecules.
I can run the system with OpenMM, however I wanted to change the water model that I am using to 'qtip4pf'. I have the forcefield xml file for this water model. The water model that I was using for gromacs is tip4p2005.
The modeller class in OpenMM doesn't support the qitp4pf water model, so I can't use the convertWater function in modeller.
What would be the easiest route to get this done?
Ali