GROMACS version:
GROMACS modification: No
During any trajectory simulation, does GROMACS calculate the position and momenta of each water molecules using force applied to that particular water solvent molecule? Or all water solvent molecules are randomly generated at each steps (while position and momenta of each atoms in solute molecules are influenced by the force exerted by the all the solvent molecules in the simulation)?
Hi,
If you perform a standard molecular dynamics simulation, the movement of all atoms is simulated by numerically solving Newton’s equations of motion, see here https://manual.gromacs.org/current/reference-manual/algorithms/molecular-dynamics.html
\Alessandra
1 Like
Great! I thought that was the case but I could not convince myself. Thank you very much for the confirmation.