metadynamics output
luca
bellu... at unisi.it
Fri Nov 30 13:47:59 UTC 2007
Hi all,
I do not know how print METADYN output work.
I set up (you can see partial input)
MOTION%FREE_ENERGY%METADYN%PRINT%COLVAR
MOTION%FREE_ENERGY%METADYN%PRINT%HILLS
MOTION%FREE_ENERGY%FREE_ENERGY_INFO
but I have only files like
... 3HS_colvar-1_1100.metadynLog
I do not see any files like 3HS_hills* or 3HS_free* defined
in HILL and FREE ENERGY INFO section.
In other words, how can I plot the free energy profile as function of collective variable ?
DCD:consecutive MD do not eliminates dcd file, but they seem to be corrupted.
Partial input section
&FORCE_EVAL
METHOD FIST
&MM
.....
......
&FREE_ENERGY
&METADYN
NT_HILLS 100
WW 1.0E-2
&METAVAR
COLVAR 1
&WALL
TYPE QUADRATIC
POSITION [angstrom] 4.0
&QUADRATIC
DIRECTION WALL_PLUS
K [kcalmol*angstrom^-2] 5.0
&END QUADRATIC
&END WALL
&END METAVAR
&METAVAR
COLVAR 2
SCALE 0.5
&WALL
TYPE QUADRATIC
POSITION [angstrom] 3.00
&QUADRATIC
DIRECTION WALL_PLUS
K [kcalmol*angstrom^-2] 5.0
&END QUADRATIC
&END WALL
&END METAVAR
&METAVAR
COLVAR 3
SCALE 0.5
&WALL
TYPE QUADRATIC
POSITION [angstrom] 4.00
&QUADRATIC
DIRECTION WALL_PLUS
K [kcalmol*angstrom^-2] 5.0
&END QUADRATIC
&END WALL
&END METAVAR
&PRINT
&COLVAR
EACH 50
FILENAME 3HS_colvar
&END COLVAR
&HILLS
EACH 50
FILENAME 3HS_hills
&END HILLS
&END PRINT
&END METADYN
&FREE_ENERGY_INFO
EACH 50
FILENAME 3HS_free
&END FREE_ENERGY_INFO
&END FREE_ENERGY
.......
......
Ciao
Luca
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