[CP2K-user] [CP2K:18451] Re: How make FES

[Nacho Sanz Martinez]

Hi all.
I'm trying to learn how to use cp2k by myself.
I have managed to do a metadynamic but I am not able to obtain the fes.dat, 
in the first message you wrote that you compiled fes.dat.
But i don't find how i can compile it, can someone help me?.
sorry if i write meaningless things, but i'm lost.
thanks.

Nacho

El sábado, 1 de diciembre de 2007 a las 0:05:13 UTC+1, luca escribió:

> Hi all,
> I am trying to get familiar with cp2k metadynamics calculation.
> How can I plot the free energy profile as function of collective variable ?
> What type of information are writed in standar output file like 
> COLVAR,HILL,FREE_ENERGY_INFO etc... 
> Can I use these informations for plot free energy profile?
>
> I compiled fep.sopt (In /cp2k/makefile directory I type: make fep.sopt)
> and I have a standard input for MM molecular dynamics.
> This is my input file. 
> (There are some imprecisions but it is only an example....)
>
> &FORCE_EVAL 
> METHOD FIST
> &MM 
> &FORCEFIELD 
> PARM_FILE_NAME ./par_amber2charmm.inp
> PARMTYPE CHM 
> EI_SCALE14 0.8333
> VDW_SCALE14 0.5
> &SPLINE
> UNIQUE_SPLINE T
> RCUT_NB 10.0
> &END SPLINE
> &END FORCEFIELD 
>
> &POISSON 
> &EWALD 
> EWALD_TYPE NONE
> ALPHA 0.44
> GMAX 64 
> O_SPLINE 6 
> &END EWALD 
> PERIODIC XYZ 
> &END POISSON
>
> &END MM
>
> &SUBSYS
>
> &CELL 
> ABC 64.000 64.0 57.000
> UNIT ANGSTROM 
> PERIODIC XYZ
> &END CELL 
>
> &TOPOLOGY 
> COORD_FILE_NAME 3HS_H_2.coor
> COORDINATE pdb
> CONN_FILE_NAME 3HS.psf
> CONNECTIVITY UPSF
> &END TOPOLOGY 
>
> &COLVAR 
> &DISTANCE
> ATOMS 5200 1300 
> &END DISTANCE
> &END COLVAR
>
> &COLVAR 
> &DISTANCE
> ATOMS 5201 250
> &END DISTANCE
> &END COLVAR
>
> &COLVAR 
> &DISTANCE
> ATOMS 5201 1305
> &END DISTANCE
> &END COLVAR
> &END SUBSYS 
>
> &END FORCE_EVAL 
>
> &GLOBAL 
> PRINT_LEVEL LOW
> PROJECT HS_Bind
> RUN_TYPE MD
> SAVE_MEM F
> TRACE F
> &END GLOBAL 
>
> &MOTION 
>
> &MD 
> ENSEMBLE NVT 
> STEPS 500000 
> TIMESTEP 0.80 
> TEMPERATURE 310.0
>
> &THERMOSTAT
> TYPE NOSE
> REGION GLOBAL
> &NOSE
> &END NOSE
> &END THERMOSTAT 
>
> &END MD
>
> &FREE_ENERGY
> &METADYN
> NT_HILLS 100
> WW 1.0E-3 
>
> &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
> &PROGRAM_RUN_INFO
> EACH 50
> FILENAME=3HS_info 
> &END PROGRAM_RUN_INFO 
>
> &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
>
> &PRINT 
> &RESTART OFF 
> &END
> &RESTART_HISTORY OFF 
> &END
>
> &TRAJECTORY
>
> EACH 50
> FORMAT DCD 
> &END
>
> &VELOCITIES OFF 
> &END
> &END PRINT 
> &END MOTION 
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ce2853c7-5dbb-44df-985c-7ac5bbbc2bfbn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230216/3c77042c/attachment.htm>