Dear Gromacs Users, I would appreciate you to give me any comments or hints about the question below. What makes the calculation time much longer when I calculate a solvation free energy using the mdp input1 compared to the mdp input2?
Input1 Free_energy = yes Couple-lambda0 = vdw-q Couple-lambda1 = none Couple-intramol = no Init-lambda-state = 2 Fep-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 Calc-lambda-neighbors = 1 Input2 Free_energy = yes Couple-lambda0 = vdw-q Couple-lambda1 = none Couple-intramol = no Init-lambda-state = 2 Fep-lambdas = 0.0 0.1 0.2 Calc-lambda-neighbors = 1 It takes three times longer when I write down 36 lambda values compared to 3 lambda values even if there is no difference between mdp inputs other than the value of fep-lambdas and it is a normal free energy calculation not like Hamiltonian replica exchange calculation. Thanks in advance and best regards, Nao -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
