Run gmx_mpi with Updated LJ Parameters and Partial Charges

User discussions
1

Hello Gromacs users,

I would like to run a set of simulation with updated LJ parameters and partial charges every step, I wonder if there is a way to do that. Or if it is not possible with Gromacs, where can I find the source code for LJ and electrostatic force calculation. Thank you in advance!

Regards,
Peiyin

2

Hi,
if you want to scale the LJ or the partial charges every step, you can use the free energy code.
Best regards
Alessandra