-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathMetadyn
31 lines (24 loc) · 1.1 KB
/
Metadyn
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
path_plumed>>
p1: PATHMSD REFERENCE=selected_traject.pdb LAMBDA=500.0 NEIGH_STRIDE=4 NEIGH_SIZE=8
PRINT ARG=p1.sss,p1.zzz STRIDE=1 FILE=colvar FMT=%8.4f
# plumed driver-float --plumed path.plumed --mf_xtc ../md_0_1.xtc
path_metad>>
p1: PATHMSD REFERENCE=selected_traject.pdb LAMBDA=500.0 NEIGH_STRIDE=4 NEIGH_SIZE=8
PRINT ARG=p1.sss,p1.zzz STRIDE=500 FILE=colvar_metad_100ns FMT=%8.4f
METAD ARG=p1.sss SIGMA=0.2 HEIGHT=0.3 PACE=500 LABEL=restraint FILE=HILLS_100ns
# gmx grompp -f ../md.mdp -c ../Structures/1.gro -p ../Structures/topol.top -o md.tpr
# gmx_plumed mdrun -ntmpi 1 -deffnm md -plumed path_metad.dat
# plumed sum_hills --hills HILLS
abmd.dat
DISTANCE ATOMS=3,5 LABEL=d1
ABMD ARG=d1 TO=1.0 KAPPA=5.0 LABEL=abmd
PRINT ARG=abmd.bias,abmd.d1_min FILE=colvar_abmd FMT=%8.4f
command line:
gmx grompp -f md.mdp -c 1.gro -p topol.top -o md.tpr
gmx_plumed mdrun -deffnm md -plumed abmd.dat
restr.dat (Umbrella sampling):
DISTANCE ATOMS=3,5 LABEL=d1
restraint-d1: RESTRAINT ARG=d1 KAPPA=500 AT=-0.3
PRINT STRIDE=10 ARG=d1,restraint-d1.bias FILE=COLVAR_restr FMT=%8.4f
command line:
-//-