PLUMED-NEST

Project ID: plumID:21.039
Source: data/ala2-psi/1_opes_psi/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

####################################
#  >> Alanine Dipeptide <<
#  OPES simulation biasing PSI
####################################

# Define CVs
phi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
The TORSION action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
the TORSION involving these atomspsi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17
The TORSION action with label psi calculates the following quantities:
 Quantity   
 Description  
psi.value
the TORSION involving these atomsene: ENERGYCalculate the total potential energy of the simulation box. More details

# Define Descriptors
The ENERGY action with label ene calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=../plumed-descriptors.dat
# The command:
# INCLUDE FILE=../plumed-descriptors.dat
# ensures PLUMED loads the contents of the file called ../plumed-descriptors.dat
# The contents of this file are shown below (click the red comment to hide them).
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

####################################
#  >> Alanine Dipeptide <<
#  Aux. file - list of descriptors 
####################################

# Define descriptors
The INCLUDE action with label ../plumed-descriptors.dat calculates somethingd1:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,5
The DISTANCE action with label d1 calculates the following quantities:
 Quantity   
 Description  
d1.value
the DISTANCE between this pair of atomsd2:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,6
The DISTANCE action with label d2 calculates the following quantities:
 Quantity   
 Description  
d2.value
the DISTANCE between this pair of atomsd3:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,7
The DISTANCE action with label d3 calculates the following quantities:
 Quantity   
 Description  
d3.value
the DISTANCE between this pair of atomsd4:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,9
The DISTANCE action with label d4 calculates the following quantities:
 Quantity   
 Description  
d4.value
the DISTANCE between this pair of atomsd5:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,11
The DISTANCE action with label d5 calculates the following quantities:
 Quantity   
 Description  
d5.value
the DISTANCE between this pair of atomsd6:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,15
The DISTANCE action with label d6 calculates the following quantities:
 Quantity   
 Description  
d6.value
the DISTANCE between this pair of atomsd7:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,16
The DISTANCE action with label d7 calculates the following quantities:
 Quantity   
 Description  
d7.value
the DISTANCE between this pair of atomsd8:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,17
The DISTANCE action with label d8 calculates the following quantities:
 Quantity   
 Description  
d8.value
the DISTANCE between this pair of atomsd9:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,19
The DISTANCE action with label d9 calculates the following quantities:
 Quantity   
 Description  
d9.value
the DISTANCE between this pair of atomsd10:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,6
The DISTANCE action with label d10 calculates the following quantities:
 Quantity   
 Description  
d10.value
the DISTANCE between this pair of atomsd11:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,7
The DISTANCE action with label d11 calculates the following quantities:
 Quantity   
 Description  
d11.value
the DISTANCE between this pair of atomsd12:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,9
The DISTANCE action with label d12 calculates the following quantities:
 Quantity   
 Description  
d12.value
the DISTANCE between this pair of atomsd13:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,11
The DISTANCE action with label d13 calculates the following quantities:
 Quantity   
 Description  
d13.value
the DISTANCE between this pair of atomsd14:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,15
The DISTANCE action with label d14 calculates the following quantities:
 Quantity   
 Description  
d14.value
the DISTANCE between this pair of atomsd15:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,16
The DISTANCE action with label d15 calculates the following quantities:
 Quantity   
 Description  
d15.value
the DISTANCE between this pair of atomsd16:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,17
The DISTANCE action with label d16 calculates the following quantities:
 Quantity   
 Description  
d16.value
the DISTANCE between this pair of atomsd17:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,19
The DISTANCE action with label d17 calculates the following quantities:
 Quantity   
 Description  
d17.value
the DISTANCE between this pair of atomsd18:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,7
The DISTANCE action with label d18 calculates the following quantities:
 Quantity   
 Description  
d18.value
the DISTANCE between this pair of atomsd19:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,9
The DISTANCE action with label d19 calculates the following quantities:
 Quantity   
 Description  
d19.value
the DISTANCE between this pair of atomsd20:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,11
The DISTANCE action with label d20 calculates the following quantities:
 Quantity   
 Description  
d20.value
the DISTANCE between this pair of atomsd21:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,15
The DISTANCE action with label d21 calculates the following quantities:
 Quantity   
 Description  
d21.value
the DISTANCE between this pair of atomsd22:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,16
The DISTANCE action with label d22 calculates the following quantities:
 Quantity   
 Description  
d22.value
the DISTANCE between this pair of atomsd23:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,17
The DISTANCE action with label d23 calculates the following quantities:
 Quantity   
 Description  
d23.value
the DISTANCE between this pair of atomsd24:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=6,19
The DISTANCE action with label d24 calculates the following quantities:
 Quantity   
 Description  
d24.value
the DISTANCE between this pair of atomsd25:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,9
The DISTANCE action with label d25 calculates the following quantities:
 Quantity   
 Description  
d25.value
the DISTANCE between this pair of atomsd26:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,11
The DISTANCE action with label d26 calculates the following quantities:
 Quantity   
 Description  
d26.value
the DISTANCE between this pair of atomsd27:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,15
The DISTANCE action with label d27 calculates the following quantities:
 Quantity   
 Description  
d27.value
the DISTANCE between this pair of atomsd28:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,16
The DISTANCE action with label d28 calculates the following quantities:
 Quantity   
 Description  
d28.value
the DISTANCE between this pair of atomsd29:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,17
The DISTANCE action with label d29 calculates the following quantities:
 Quantity   
 Description  
d29.value
the DISTANCE between this pair of atomsd30:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,19
The DISTANCE action with label d30 calculates the following quantities:
 Quantity   
 Description  
d30.value
the DISTANCE between this pair of atomsd31:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,11
The DISTANCE action with label d31 calculates the following quantities:
 Quantity   
 Description  
d31.value
the DISTANCE between this pair of atomsd32:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,15
The DISTANCE action with label d32 calculates the following quantities:
 Quantity   
 Description  
d32.value
the DISTANCE between this pair of atomsd33:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,16
The DISTANCE action with label d33 calculates the following quantities:
 Quantity   
 Description  
d33.value
the DISTANCE between this pair of atomsd34:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,17
The DISTANCE action with label d34 calculates the following quantities:
 Quantity   
 Description  
d34.value
the DISTANCE between this pair of atomsd35:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=9,19
The DISTANCE action with label d35 calculates the following quantities:
 Quantity   
 Description  
d35.value
the DISTANCE between this pair of atomsd36:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,15
The DISTANCE action with label d36 calculates the following quantities:
 Quantity   
 Description  
d36.value
the DISTANCE between this pair of atomsd37:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,16
The DISTANCE action with label d37 calculates the following quantities:
 Quantity   
 Description  
d37.value
the DISTANCE between this pair of atomsd38:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,17
The DISTANCE action with label d38 calculates the following quantities:
 Quantity   
 Description  
d38.value
the DISTANCE between this pair of atomsd39:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,19
The DISTANCE action with label d39 calculates the following quantities:
 Quantity   
 Description  
d39.value
the DISTANCE between this pair of atomsd40:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,16
The DISTANCE action with label d40 calculates the following quantities:
 Quantity   
 Description  
d40.value
the DISTANCE between this pair of atomsd41:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,17
The DISTANCE action with label d41 calculates the following quantities:
 Quantity   
 Description  
d41.value
the DISTANCE between this pair of atomsd42:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,19
The DISTANCE action with label d42 calculates the following quantities:
 Quantity   
 Description  
d42.value
the DISTANCE between this pair of atomsd43:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,17
The DISTANCE action with label d43 calculates the following quantities:
 Quantity   
 Description  
d43.value
the DISTANCE between this pair of atomsd44:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,19
The DISTANCE action with label d44 calculates the following quantities:
 Quantity   
 Description  
d44.value
the DISTANCE between this pair of atomsd45:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=17,19

The DISTANCE action with label d45 calculates the following quantities:
 Quantity   
 Description  
d45.value
the DISTANCE between this pair of atomsENDPLUMEDTerminate plumed input. More details
#ENDEXPANSION ../plumed-descriptors.dat

# Define Bias
opes: OPES_METAD ARG=psi BARRIER=40 SIGMA=0.15 PACE=500 STATE_WFILE=STATE_PSI

PRINT FMT=%g STRIDE=2500 FILE=COLVAR ARG=*

ENDPLUMED
</pre>