Download DLPOLY2 USER MANUAL

c
°CCLRC
select NVT ensemble with Evans thermostat
ensemble nvt hoover f
select NVT ensemble with Hoover-Nose thermostat
with relaxation constant f (ps)
ensemble npt ber f1 f2
select Berendsen NPT ensemble with f1 , f2
as the thermostat and barostat relaxation times (ps)
ensemble npt hoover f1 f2
select Hoover NPT ensemble with f1 , f2
as the thermostat and barostat relaxation times (ps)
ensemble nst ber f1 f2
select Berendsen NσT ensemble, with f1 , f2
as the thermostat and barostat relaxation times (ps)
ensemble nst hoover f1 f2
select Hoover NσT ensemble with f1 , f2
as the thermostat and barostat relaxation times (ps)
ensemble pmf
select (NVE) potential of mean force ensemble
eps f
set relative dielectric constant to f (default 1.0)
equil n
equilibrate simulation for first n timesteps
ewald precision f select Ewald sum for electrostatics, with
automatic parameter optimisation (0 < f < .5)
ewald sum α k1 k2 k3
select Ewald sum for electrostatics, with:
α = Ewald convergence parameter (Å−1 )
k1 = maximum k-vector index in x-direction
k2 = maximum k-vector index in y-direction
k3 = maximum k-vector index in z-direction
finish
close the CONTROL file (last data record)
hke precision f i j select HK-Ewald sum for electrostatics, with
automatic parameter optimisation (0 < f < .5)
i = required order of HKE expansion (recommend 1)
j = required lattice sum order (recommend 1)
hke sum α k1 k2 i j
select HK-Ewald sum for electrostatics, with:
α = Ewald convergence parameter (Å−1 )
k1 = maximum g-vector index in x-direction
k2 = maximum g-vector index in y-direction
nhko = required order of HKE expansion (recommend 1)
nlatt = required lattice sum order (recommend 1)
integrator type
select type of integration algorithm:
leapfrog : leapfrog integration algorithm (default)
velocity : velocity Verlet integration algorithm
job time f
set job time to f seconds
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