DISTANCES in PLUMED 2.10.0 with CP2K
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Michelle Ernst
Aug 21, 2026, 2:46:35 AMAug 21
to PLUMED users
I am trying to use "DISTANCES" in my plumed input but I get this error:
ERROR in input to action DISTANCE_VECTOR with label cv1 : charges were not passed to plumed
The MD driver is CP2K version 2026.1.
This is my plumed input:
UNITS LENGTH=A ENERGY=kj/mol TIME=fs
sulfurs: GROUP ATOMS=1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58
o2a: GROUP ATOMS=61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99
o2b: GROUP ATOMS=62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100
cv1: DISTANCES GROUPA=sulfurs GROUPB=o2a LOWEST
cv2: DISTANCES GROUPA=sulfurs GROUPB=o2b LOWEST
metad: METAD ARG=cv1.lowest,cv2.lowest SIGMA=0.10,0.10 HEIGHT=20.0 BIASFACTOR=20 PACE=50 TEMP=300 FILE=HILLS
PRINT STRIDE=1 ARG=cv1.lowest,cv2.lowest,metad.bias FILE=COLVAR
ERROR in input to action DISTANCE_VECTOR with label cv1 : charges were not passed to plumed
The MD driver is CP2K version 2026.1.
This is my plumed input:
UNITS LENGTH=A ENERGY=kj/mol TIME=fs
sulfurs: GROUP ATOMS=1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58
o2a: GROUP ATOMS=61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99
o2b: GROUP ATOMS=62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100
cv1: DISTANCES GROUPA=sulfurs GROUPB=o2a LOWEST
cv2: DISTANCES GROUPA=sulfurs GROUPB=o2b LOWEST
metad: METAD ARG=cv1.lowest,cv2.lowest SIGMA=0.10,0.10 HEIGHT=20.0 BIASFACTOR=20 PACE=50 TEMP=300 FILE=HILLS
PRINT STRIDE=1 ARG=cv1.lowest,cv2.lowest,metad.bias FILE=COLVAR
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