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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