Skip to content
Snippets Groups Projects
Commit eda87fa3 authored by Carlo Camilloni's avatar Carlo Camilloni
Browse files

PBMETAD: regtest 

[makedoc]
parent a9b22feb
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
regtest/basic/rt80/COLVAR.reference 0 → 100644
+ 8
− 0
View file @ eda87fa3
#! FIELDS time mu1 phi md.bias
#! SET min_phi -pi
#! SET max_phi pi
0.000000 1.163 0.497 -0.000
0.050000 1.131 0.444 -0.000
0.100000 1.098 0.398 0.480
0.150000 1.080 0.351 0.934
0.200000 1.087 0.314 1.403
regtest/basic/rt80/HILLS.0.reference 0 → 100644
+ 6
− 0
View file @ eda87fa3
#! FIELDS time mu1 sigma_mu1 height biasf
#! SET multivariate false
0.050000 1.130546 0.100000 0.500000 1.000000
0.100000 1.097928 0.100000 0.501269 1.000000
0.150000 1.080244 0.100000 0.500010 1.000000
0.200000 1.086855 0.100000 0.490273 1.000000
regtest/basic/rt80/HILLS.1.reference 0 → 100644
+ 8
− 0
View file @ eda87fa3
#! FIELDS time phi sigma_phi height biasf
#! SET multivariate false
#! SET min_phi -pi
#! SET max_phi pi
0.050000 0.443934 0.200000 0.500000 1.000000
0.100000 0.397591 0.200000 0.498731 1.000000
0.150000 0.350972 0.200000 0.499990 1.000000
0.200000 0.314416 0.200000 0.509727 1.000000
regtest/basic/rt80/Makefile 0 → 100644
+ 1
− 0
View file @ eda87fa3
include ../../scripts/test.make
regtest/basic/rt80/config 0 → 100644
+ 5
− 0
View file @ eda87fa3
type=driver
# this is to test a different name
arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f
--box 5.0388,5.0388,5.0388"
extra_files="../../trajectories/trajectory.xyz"
regtest/basic/rt80/forces.reference 0 → 100644
+ 550
− 0
View file @ eda87fa3
108
0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
0.419933 -0.009176 0.440319
X 0.694776 -0.219573 -0.568584
X 0.000000 0.000000 0.000000
X 0.109196 0.000151 0.064404
X 0.000000 0.000000 0.000000
X -0.097576 0.091842 -0.013434
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -0.706396 0.127580 0.517615
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
0.740149 0.004884 0.923388
X 1.448843 -0.689822 -1.151071
X 0.000000 0.000000 0.000000
X 0.284040 -0.027389 0.159597
X 0.000000 0.000000 0.000000
X -0.257402 0.269841 -0.042210
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -1.475481 0.447370 1.033684
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
0.488264 0.035495 0.652569
X 1.423238 -1.133748 -0.786678
X 0.000000 0.000000 0.000000
X 0.422760 -0.062917 0.234809
X 0.000000 0.000000 0.000000
X -0.416475 0.477893 -0.068381
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -1.429523 0.718772 0.620250
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
regtest/basic/rt80/plumed.dat 0 → 100644
+ 13
− 0
View file @ eda87fa3
mu1: DISTANCE ATOMS=1,10
phi: TORSION ATOMS=1,3,5,10
PBMETAD ARG=mu1,phi SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md FMT=%14.6f FILE=HILLS.0,HILLS.1 TEMP=300
PRINT ...
STRIDE=1
ARG=mu1,phi,md.bias
FILE=COLVAR FMT=%6.3f
... PRINT
ENDPLUMED
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment