mdp options |
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Main Table of Contents | VERSION 5.0 |
Default values are given in parentheses. The first option in the list is always the default option. Units are given in square brackets The difference between a dash and an underscore is ignored.
A sample .mdp file is available. This should be appropriate to start a normal simulation. Edit it to suit your specific needs and desires.
-I/home/john/mylib -I../otherlib
accelerate
annealing
annealing-npoints
annealing-time
annealing-temp
bd-fric
bDispCorr
comm-mode
comm-grps
compressibility
constraint-algorithm
constraints
cos-acceleration
coulombtype
coulomb-modifier
couple-intramol
couple-lambda0
couple-lambda1
couple-moltype
cutoff-scheme
define
deform
delta-lambda
disre
disre-weighting
disre-mixed
disre-fc
disre-tau
dt
emstep
emtol
energygrp-excl
energygrp-table
energygrps
epsilon-r
epsilon-rf
ewald-rtol
ewald-geometry
epsilon-surface
E-x
E-xt
E-y
E-yt
E-z
E-zt
fcstep
fourier-nx
fourier-ny
fourier-nz
fourierspacing
free-energy
freezedim
freezegrps
gen-seed
gen-temp
gen-vel
include
init-lambda
init-lambda-weights
init-step
initial-wl-delta
integrator
ld-seed
lincs-iter
lincs-order
lincs-warnangle
lmc-forced-nstart
lmc-gibbsdelta
lmc-mc-move
lmc-seed
lmc-stats
lmc-weights-equil
mc-temperature
mininum-var-min
morse
nbfgscorr
niter
nh-chain-length
nstcgsteep
nstcalcenergy
nstcomm
nstdisreout
nstenergy
nsteps
nstfout
nstlist
nstlog
nstpcouple
nsttcouple
nstvout
nstxout
nstxout-compressed
nst-transition-matrix
ns-type
nwall
optimize-fft
orire
orire-fc
orire-tau
orire-fitgrp
nstorireout
pbc
pcoupl
pcoupltype
periodic-molecules
pme-order
pull
refcoord-scaling
ref-p
ref-t
rcoulomb-switch
rcoulomb
rlist
rlistlong
rtpi
rvdw-switch
rvdw
sc-alpha
sc-power
sc-sigma
shake-tol
sim-temp-low
sim-temp-high
simulated-tempering
simulated-tempering-scaling
symmetrized-transition-matrix
table-extension
tau-p
tau-t
tc-grps
tcoupl
tinit
continuation
user1-grps
user2-grps
userint1
userint2
userint3
userint4
userreal1
userreal2
userreal3
userreal4
vdwtype
vdw-modifier
verlet-buffer-tolerance
compressed-x-grps
compressed-x-precision
zero-temp-time
wall-atomtype
wall-density
wall-ewald-zfac
wall-r-linpot
wall-type
weight-equil-count-ratio
weight-equil-number-all-lambda
weight-equil-number-samples
weight-equil-number-steps
weight-equil-wl-delta
wl-ratio
wl-scale