Dear All,

I have a PDB structure for a complex and large polymer. I need to perform MD simulations using the OPLS-AA force field. I obtained the force field parameters from LigParGen and created the topology using the x2top GROMACS tool. I need to use virtual sites for hydrogen to achieve a more stable simulation. Could you please provide some guidance on how to do this?

Best,

Bahareh

More Bahareh Bamdad's questions See All
Similar questions and discussions