[gmx-users] energy minimization_note

[Atila Petrosian]

Dear Mark,

Thanks for your answer.

“But typically EM in vacuum is short enough you should not consider

optimizing it.”. You are right. Using the reference manual about PME,

I created new mdp file as follows:



integrator               = steep

nsteps                   = 50000

emtol                    = 10

emstep                   = 0.01

ns_type                  = grid

rlist                    = 0.9

coulombtype              = PME

Cutoff-scheme            = Verlet

vdwtype                  = Cut-off

rcoulomb                 = 0.9

rvdw                     = 0.9

constraints              = none

periodic_molecules       = yes

fourierspacing           = 4

ewald_rtol               = 1e-5



This time I have not previous note in grompp command.