GROMACS version:2018.8
GROMACS modification: No
I want to simulate shear flow by two graphene slab with opposite velocity.
the mdp file are like below:
define =
integrator = md
dt = 0.002 ; ps
nsteps = 100000 ; 200ps
comm-grps = system
energygrps =
;
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 1000
nstenergy = 1000
nstxout-compressed = 1000
compressed-x-grps = system
;
pbc = xyz
cutoff-scheme = Verlet
coulombtype = PME
rcoulomb = 1.0
vdwtype = cut-off
rvdw = 1.0
DispCorr = EnerPres
;
Tcoupl = V-rescale
tau_t = 0.2
tc_grps = system
ref_t = 298.15
;
gen_vel = no
gen_temp = 298.15
gen_seed = -1
;
freezegrps =
freezedim =
constraints = hbonds
acc-grps = bot upp
accelerate = 0.1 0.0 0.0 -0.1 0.0 0.0
but i got such error:
Program: gmx grompp, version 2018.8
Source file: src\gromacs\gmxpreprocess\readir.cpp (line 3607)
Fatal error:
Invalid Acceleration input: 2 groups and 2 acc. values
if i modify the mdp file and reduce the acceleration groups to only 1:
acc-grps = bot ;upp
accelerate = 0.1 0.0 0.0 ;-0.1 0.0 0.0
the error:
Fatal error:
Invalid Acceleration input: 1 groups and 1 acc. values
what’s wrong in my mdp file? how can i correct it？
Thank you very much!