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










More information about the CP2K-user mailing list