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

[Justin A. Lemkul]

On 7/11/12 3:14 PM, Markus Kaukonen wrote:
> 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?
>

Compile and run in double precision.

-Justin

> 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
>
>
>
>

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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