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Commit 2e40bd1f authored by Giovanni Bussi's avatar Giovanni Bussi
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Regtest for METAD TAU

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regtest/basic/rt11/forces.reference
+ 9
− 9
View file @ 2e40bd1f
......@@ -219,8 +219,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
0.112222 -1.384301 0.507578
X 2.054765 -0.081605 -2.309912
0.224445 -2.768602 1.015157
X 4.109530 -0.163209 -4.619825
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......@@ -229,7 +229,7 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -2.054765 0.081605 2.309912
X -4.109530 0.163209 4.619825
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......@@ -329,8 +329,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
-0.083003 -2.635099 1.299776
X 3.820888 -0.436543 -4.733505
-0.166006 -5.270199 2.599553
X 7.641777 -0.873085 -9.467012
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......@@ -339,7 +339,7 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -3.820888 0.436543 4.733505
X -7.641777 0.873085 9.467012
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......@@ -439,8 +439,8 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
108
-2.497181 -4.015335 -0.894931
X 2.525564 -0.462475 -3.589505
-4.994363 -8.030671 -1.789862
X 5.051129 -0.924951 -7.179011
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......@@ -449,7 +449,7 @@ X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X -2.525564 0.462475 3.589505
X -5.051129 0.924951 7.179011
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
X 0.000000 0.000000 0.000000
......
regtest/basic/rt11/plumed.dat
+ 4
− 0
View file @ 2e40bd1f
......@@ -3,6 +3,10 @@ vol: VOLUME
METAD ARG=d1,vol SIGMA=0.1,0.2 HEIGHT=1.0 PACE=10 LABEL=md TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f
# this is doubling the force
# (to test TAU)
METAD ARG=d1,vol SIGMA=0.1,0.2 TAU=1.122452 PACE=10 TEMP=300 GRID_MIN=0.0,120.0 GRID_MAX=2.0,130.0 BIASFACTOR=10 GRID_BIN=100,100 FMT=%14.6f FILE=HILLSX
PRINT ...
STRIDE=1
ARG=d1,vol,md.bias
......
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