| VERSION 4.0 Sun 18 Jan 2009 |
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
couple-intramol
couple-lambda0
couple-lambda1
couple-moltype
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_step
integrator
ld_seed
lincs_iter
lincs_order
lincs_warnangle
morse
nbfgscorr
niter
nh-chain-length
nstcgsteep
nstcalcenergy
nstcomm
nstdisreout
nstenergy
nsteps
nstfout
nstlist
nstlog
nstpcouple
nsttcouple
nstvout
nstxout
nstxtcout
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
table-extension
tau_p
tau_t
tc_grps
tcoupl
tinit
continuation
user1_grps
user2_grps
userint1
userint2
userint3
userint4
userreal1
userreal2
userreal3
userreal4
vdwtype
xtc_grps
xtc_precision
zero_temp_time
wall_atomtype
wall_density
wall_ewald_zfac
wall_r_linpot
wall_type