-
Notifications
You must be signed in to change notification settings - Fork 0
/
step6.2_equilibration.mdp
33 lines (33 loc) · 1.04 KB
/
step6.2_equilibration.mdp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
define = -DPOSRES -DPOSRES_FC_BB=2000.0 -DPOSRES_FC_SC=1000.0 -DPOSRES_FC_LIPID=400.0 -DDIHRES -DDIHRES_FC=400.0
integrator = md
dt = 0.001
nsteps = 125000
nstxtcout = 5000
nstvout = 5000
nstfout = 5000
nstcalcenergy = 100
nstenergy = 1000
nstlog = 1000
;
cutoff-scheme = Verlet
nstlist = 20
rlist = 0.9
vdwtype = Cut-off
vdw-modifier = None
DispCorr = EnerPres
rvdw = 0.9
coulombtype = PME
rcoulomb = 0.9
;
tcoupl = berendsen
tc_grps = SOLU MEMB SOLV
tau_t = 1.0 1.0 1.0
ref_t = 303.15 303.15 303.15
;
constraints = h-bonds
constraint_algorithm = LINCS
continuation = yes
;
nstcomm = 100
comm_mode = linear
comm_grps = SOLU_MEMB SOLV