umbrella sampling

sandeep kuma... at gmail.com
Fri Nov 18 19:02:31 CET 2011


Thanks  alot.

On Nov 18, 1:54 pm, Pietro Vidossich <v.... at klingon.uab.es> wrote:
> Hello,
>
> �I used the PRINT directive of the FREE_ENERGY module, as shown below. regards, pietro
>
> �&FREE_ENERGY
> �� &METADYN
> ���� DO_HILLS .FALSE.
> ���� &METAVAR
> ������ COLVAR 1
> ������ SCALE 1.
> ���� &END
> ���� &PRINT
> ������ &COLVAR
> ��������� COMMON_ITERATION_LEVELS 3
> �������� &EACH
> ���������� MD 1
> �������� &END
> ������ &END
> ���� &END
> �� &END METADYN
> �&END FREE_ENERGY
>
> On Fri, 18 Nov 2011 10:36:08 +0530, Sandeep Kumar Reddy wrote
>
>
>
>
>
>
>
> > Dear all,
> > ������������ I would like to do umbrella sampling using cp2k. For this, i have defined a collective variable and� i used restraint option to put an umbrella at CV value.
> > I wanted cp2k to print the value of collective variable at each MD step. Can anybody help me which option does this job ?
>
> > Input file :
>
> > &FORCE_EVAL
> > � METHOD Quickstep
> > � &DFT
> > ��� BASIS_SET_FILE_NAME BASIS_MOLOPT
> > ��� POTENTIAL_FILE_NAME POTENTIAL
> > ��� CHARGE = 0�
> > ��� &MGRID
> > ����� CUTOFF 200
> > ����� NGRIDS 5
> > ����� REL_CUTOFF 40
> > ��� &END MGRID
> > ���� &QS
> > ������ METHOD GPW
> > ������ EPS_DEFAULT 1.0E-10
> > ���� &END QS
> > ���� &SCF
> > ������ SCF_GUESS ATOMIC
> > ������ EPS_SCF 1.0E-5
> > ������ MAX_SCF 1000
> > #������ MIXING 0.3
> > ������ &OUTER_SCF
> > ��������� EPS_SCF 1.0E-3
> > ��������� MAX_SCF 50
> > ������ &END
> > ��� &OT
> > ��������� MINIMIZER CG
> > ��������� PRECONDITIONER FULL_ALL
> > ��������� ENERGY_GAP 0.001
> > ��������� STEPSIZE 0.05
> > ������ &END
> > �
> > ��� &END SCF
> > ��� &XC
> > ���� &XC_FUNCTIONAL BLYP
> > ����� &END XC_FUNCTIONAL
> > ����� &vdW_POTENTIAL
> > �������� DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> > �������� &PAIR_POTENTIAL
> > ����������� TYPE DFTD2
> > ����������� REFERENCE_FUNCTIONAL BLYP
> > �������� &END PAIR_POTENTIAL
> > ����� &END vdW_POTENTIAL
> > ������ &XC_GRID
> > ������� XC_SMOOTH_RHO NN50
> > ������� XC_DERIV SPLINE2
> > ����� &END
> > �� &END XC
> > � &END DFT
>
> > � &SUBSYS
> > ��� &CELL
> > ����� ABC 10.0� 10.0 10.0
> > ����� PERIODIC NONE
> > ��� &END CELL
>
> > ��� &COORD
> > ���� @INCLUDE coor.xyz
> > ��� &END COORD
>
> > ���� &KIND O
> > ����� BASIS_SET TZV2P-MOLOPT-GTH-q6
> > ����� POTENTIAL GTH-BLYP-q6
> > ��� &END KIND
> > ���
> > ��� &KIND C
> > ����� BASIS_SET TZV2P-MOLOPT-GTH-q4
> > ����� POTENTIAL GTH-BLYP-q4
> > ��� &END KIND
>
> > ��� &KIND H
> > ����� BASIS_SET TZV2P-MOLOPT-GTH-q1
> > ����� POTENTIAL GTH-BLYP-q1
> > ����� MASS 2.016
> > ��� &END KIND
>
> > ��� &COLVAR
> > ����� &TORSION
> > ������� ATOMS 2� 1� 4� 3�
> > ����� &END
> > ����� &PRINT
> > ������� &PROGRAM_RUN_INFO ON
> > ��������� &EACH
> > ����������� MD� 1
> > ��������� &END
> > ������� &END PROGRAM_RUN_INFO
> > ����� &END PRINT
> > ��� &END
>
> > � &END SUBSYS
> > &END FORCE_EVAL
>
> > &GLOBAL
> > � PROJECT OUT-CA-AS
> > � RUN_TYPE MD
> > � PRINT_LEVEL MEDIUM
> > &END GLOBAL
>
> > &MOTION
> > � &CONSTRAINT
> > ��� &CONSTRAINT_INFO
> > ����� &EACH
> > ������� MD 1
> > ����� &END
> > ��� &END
> > ��� &COLLECTIVE
> > ����� COLVAR 1�
> > ����� MOLECULE 1�
> > ����� TARGET 0.0
> > ����� TARGET_GROWTH� 0.001
> > ����� TARGET_LIMIT 1.57
> > ����� &RESTRAINT
> > ������� K� 10.0�
> > ����� &END
> > ��� &END
> > � &END
> > � &PRINT
> > ��� &VELOCITIES
> > ����� &EACH
> > ������� MD 1
> > ����� &END
> > ��� &END
> > ��� &FORCES
> > ����� &EACH
> > ������� MD 1
> > ����� &END
> > ��� &END
> > � &END
> > � &MD
> > ��� ENSEMBLE NVT
> > ��� STEPS 4000
> > ��� TIMESTEP 0.5
> > ��� TEMPERATURE 298.15
> > ��� &THERMOSTAT
> > ����� TYPE CSVR
> > ����� &CSVR
> > ������� TIMECON [fs] 20.
> > ����� &END
> > ��� &END THERMOSTAT
> > � &END MD
> > &END MOTION
>
> > Regards,
> > Sandeep
>
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