For free energy of solvation using GROMACS, in a molecule with charge -6 and 100 atoms, ¿how many lambdas are necessary to obtain a good result?

In the calculation of free energy of solvation using GROMACS, for a molecule with negative charge (-6) and approximately 100 atoms, ¿how many lambdas are necessary to calculate the free energy...

04 April 2024 280 0 View