[gmx-users] More accurate potential energy in output?

[Markus Kaukonen]

Dear Gromacs,

I'm trying to build a QM/MM with gromacs as MM.
The thing would be run by ASE-simulation environment
(https://wiki.fysik.dtu.dk/ase/).

Question: I'm trying to get the potential energy of a single atomic
configutation.
Is it possible to get the potential energy of a given configuration
with more than 5 digits?

Both the log file and gmxdump -e give me only 5 digits. The .mdp file
I used is below.

terveisin, Markus

;=======================================================
;Gromacs input file
;Created using the Atomic Simulation Environment (ASE)
;=======================================================
rlist                               = 0.0 ;
nstlist                             = 1 ;
pbc                                 = no ;
integrator                          = md ; md: molecular dynamics(Leapfrog),
rvdw                                = 0.0 ;
nstlog                              = 1 ;
nstenergy                           = 1 ;
rcoulomb                            = 0.0 ;
energygrps                          = System ;
ns_type                             = grid ;
nsteps                              = 0 ;
nstfout                             = 1 ;
define                              = -DFLEXIBLE ; flexible/ rigid water




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