PLUMED-NEST

Project ID: plumID:25.012
Source: OPES_Enhanced_Sampling_with_Committor/plumed_distances_49descriptors.dat
Originally used with PLUMED version: 2.9
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

#UNITS LENGTH=A

D_Asp197_CA-subst_O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7719       # 0-4
The DISTANCE action with label D_Asp197_CA-subst_O5 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_O5.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_C1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7700       # 0-5
The DISTANCE action with label D_Asp197_CA-subst_C1 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_C1.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_C2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7702       # 0-7
The DISTANCE action with label D_Asp197_CA-subst_C2 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_C2.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_C3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7706       # 0-9
The DISTANCE action with label D_Asp197_CA-subst_C3 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_C3.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_C4: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7710       # 0-11
The DISTANCE action with label D_Asp197_CA-subst_C4 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_C4.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_C5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7712       # 0-12
The DISTANCE action with label D_Asp197_CA-subst_C5 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_C5.value
the DISTANCE between this pair of atomsD_Asp197_CA-subst_O6: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3020,7717       # 0-13

The DISTANCE action with label D_Asp197_CA-subst_O6 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_CA-subst_O6.value
the DISTANCE between this pair of atomsD_Asp197_C-Asp197_O1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3025,3026       # 1-2
The DISTANCE action with label D_Asp197_C-Asp197_O1 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_C-Asp197_O1.value
the DISTANCE between this pair of atomsD_Asp197_C-Asp197_O2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3025,3027       # 1-3

The DISTANCE action with label D_Asp197_C-Asp197_O2 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_C-Asp197_O2.value
the DISTANCE between this pair of atomsD_Asp197_O1-subst_O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3026,7719       # 2-4
The DISTANCE action with label D_Asp197_O1-subst_O5 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O1-subst_O5.value
the DISTANCE between this pair of atomsD_Asp197_O1-subst_C1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3026,7700       # 2-5
The DISTANCE action with label D_Asp197_O1-subst_C1 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O1-subst_C1.value
the DISTANCE between this pair of atomsD_Asp197_O1-subst_C2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3026,7702       # 2-7
The DISTANCE action with label D_Asp197_O1-subst_C2 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O1-subst_C2.value
the DISTANCE between this pair of atomsD_Asp197_O1-subst_O6H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3026,7718      # 2-14

The DISTANCE action with label D_Asp197_O1-subst_O6H calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O1-subst_O6H.value
the DISTANCE between this pair of atomsD_Asp197_O2-subst_O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3027,7719       # 3-4
The DISTANCE action with label D_Asp197_O2-subst_O5 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O2-subst_O5.value
the DISTANCE between this pair of atomsD_Asp197_O2-subst_C1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3027,7700       # 3-5
The DISTANCE action with label D_Asp197_O2-subst_C1 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O2-subst_C1.value
the DISTANCE between this pair of atomsD_Asp197_O2-subst_C2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3027,7702       # 3-7
The DISTANCE action with label D_Asp197_O2-subst_C2 calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O2-subst_C2.value
the DISTANCE between this pair of atomsD_Asp197_O2-subst_O6H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3027,7718      # 3-14

The DISTANCE action with label D_Asp197_O2-subst_O6H calculates the following quantities:
 Quantity   
 Description  
D_Asp197_O2-subst_O6H.value
the DISTANCE between this pair of atomsD_subst_C1-subst_O5: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7700,7719        # 4-5
The DISTANCE action with label D_subst_C1-subst_O5 calculates the following quantities:
 Quantity   
 Description  
D_subst_C1-subst_O5.value
the DISTANCE between this pair of atomsD_subst_O5-O5dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7719,7698          # 4-16

The DISTANCE action with label D_subst_O5-O5dash calculates the following quantities:
 Quantity   
 Description  
D_subst_O5-O5dash.value
the DISTANCE between this pair of atomsD_subst_C1-subst_C1H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7700,7701       # 5-6
The DISTANCE action with label D_subst_C1-subst_C1H calculates the following quantities:
 Quantity   
 Description  
D_subst_C1-subst_C1H.value
the DISTANCE between this pair of atomsD_subst_C1-subst_C2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7700,7702        # 5-7
The DISTANCE action with label D_subst_C1-subst_C2 calculates the following quantities:
 Quantity   
 Description  
D_subst_C1-subst_C2.value
the DISTANCE between this pair of atomsD_subst_C1-subst_Ogly: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7700,7699      # 5-15
The DISTANCE action with label D_subst_C1-subst_Ogly calculates the following quantities:
 Quantity   
 Description  
D_subst_C1-subst_Ogly.value
the DISTANCE between this pair of atomsD_subst_C1-C1dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7700,7679          # 5-17

The DISTANCE action with label D_subst_C1-C1dash calculates the following quantities:
 Quantity   
 Description  
D_subst_C1-C1dash.value
the DISTANCE between this pair of atomsD_subst_C2-C2dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7702,7681          # 7-18

The DISTANCE action with label D_subst_C2-C2dash calculates the following quantities:
 Quantity   
 Description  
D_subst_C2-C2dash.value
the DISTANCE between this pair of atomsD_Asp300_O1-subst_O2H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4655,7705      # 8-27
The DISTANCE action with label D_Asp300_O1-subst_O2H calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O1-subst_O2H.value
the DISTANCE between this pair of atomsD_Asp300_O2-subst_O2H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4654,7705      # 8-28

The DISTANCE action with label D_Asp300_O2-subst_O2H calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O2-subst_O2H.value
the DISTANCE between this pair of atomsD_subst_C3-C3dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7706,7685          # 9-19

The DISTANCE action with label D_subst_C3-C3dash calculates the following quantities:
 Quantity   
 Description  
D_subst_C3-C3dash.value
the DISTANCE between this pair of atomsD_Asp300_O1-subst_O3H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4655,7709      # 10-27
The DISTANCE action with label D_Asp300_O1-subst_O3H calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O1-subst_O3H.value
the DISTANCE between this pair of atomsD_Asp300_O2-subst_O3H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4654,7709      # 10-28

The DISTANCE action with label D_Asp300_O2-subst_O3H calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O2-subst_O3H.value
the DISTANCE between this pair of atomsD_subst_C4-C4dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7710,7689          # 11-20
The DISTANCE action with label D_subst_C4-C4dash calculates the following quantities:
 Quantity   
 Description  
D_subst_C4-C4dash.value
the DISTANCE between this pair of atomsD_subst_C5-C5dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7712,7691          # 12-21
The DISTANCE action with label D_subst_C5-C5dash calculates the following quantities:
 Quantity   
 Description  
D_subst_C5-C5dash.value
the DISTANCE between this pair of atomsD_subst_O6-O6dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7717,7696          # 13-22

The DISTANCE action with label D_subst_O6-O6dash calculates the following quantities:
 Quantity   
 Description  
D_subst_O6-O6dash.value
the DISTANCE between this pair of atomsD_subst_Ogly-subst_C4dash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7699,7689  # 15-20
The DISTANCE action with label D_subst_Ogly-subst_C4dash calculates the following quantities:
 Quantity   
 Description  
D_subst_Ogly-subst_C4dash.value
the DISTANCE between this pair of atomsD_subst_Ogly-Glu233_H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7699,3607      # 15-26
The DISTANCE action with label D_subst_Ogly-Glu233_H calculates the following quantities:
 Quantity   
 Description  
D_subst_Ogly-Glu233_H.value
the DISTANCE between this pair of atomsD_subst_Ogly-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7699,26287      # 15-29

The DISTANCE action with label D_subst_Ogly-Water_O calculates the following quantities:
 Quantity   
 Description  
D_subst_Ogly-Water_O.value
the DISTANCE between this pair of atomsD_subst_O6dash-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7696,26287    # 22-29

The DISTANCE action with label D_subst_O6dash-Water_O calculates the following quantities:
 Quantity   
 Description  
D_subst_O6dash-Water_O.value
the DISTANCE between this pair of atomsD_Glu233_C-Glu233_O1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3604,3605       # 23-24
The DISTANCE action with label D_Glu233_C-Glu233_O1 calculates the following quantities:
 Quantity   
 Description  
D_Glu233_C-Glu233_O1.value
the DISTANCE between this pair of atomsD_Glu233_C-Glu233_O2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3604,3606       # 23-25

The DISTANCE action with label D_Glu233_C-Glu233_O2 calculates the following quantities:
 Quantity   
 Description  
D_Glu233_C-Glu233_O2.value
the DISTANCE between this pair of atomsD_Glu233_O1-Glu233_H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3605,3607       # 24-26
The DISTANCE action with label D_Glu233_O1-Glu233_H calculates the following quantities:
 Quantity   
 Description  
D_Glu233_O1-Glu233_H.value
the DISTANCE between this pair of atomsD_Glu233_O1-subst_O3Hdash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3605,7688  # 24-31
The DISTANCE action with label D_Glu233_O1-subst_O3Hdash calculates the following quantities:
 Quantity   
 Description  
D_Glu233_O1-subst_O3Hdash.value
the DISTANCE between this pair of atomsD_Glu233_O2-Glu233_H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3606,3607       # 25-26
The DISTANCE action with label D_Glu233_O2-Glu233_H calculates the following quantities:
 Quantity   
 Description  
D_Glu233_O2-Glu233_H.value
the DISTANCE between this pair of atomsD_Glu233_O2-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3606,26287       # 25-29
The DISTANCE action with label D_Glu233_O2-Water_O calculates the following quantities:
 Quantity   
 Description  
D_Glu233_O2-Water_O.value
the DISTANCE between this pair of atomsD_Glu233_O2-subst_O3Hdash: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=3606,7688  # 25-31

The DISTANCE action with label D_Glu233_O2-subst_O3Hdash calculates the following quantities:
 Quantity   
 Description  
D_Glu233_O2-subst_O3Hdash.value
the DISTANCE between this pair of atomsD_subst_O2-Glu233_H: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7704,3607        # 26-30
The DISTANCE action with label D_subst_O2-Glu233_H calculates the following quantities:
 Quantity   
 Description  
D_subst_O2-Glu233_H.value
the DISTANCE between this pair of atomsD_Asp300_O1-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4655,26287       # 27-29
The DISTANCE action with label D_Asp300_O1-Water_O calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O1-Water_O.value
the DISTANCE between this pair of atomsD_Asp300_O2-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=4654,26287       # 28-29
The DISTANCE action with label D_Asp300_O2-Water_O calculates the following quantities:
 Quantity   
 Description  
D_Asp300_O2-Water_O.value
the DISTANCE between this pair of atomsD_subst_O2-Water_O: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7704,26287        # 29-30


The DISTANCE action with label D_subst_O2-Water_O calculates the following quantities:
 Quantity   
 Description  
D_subst_O2-Water_O.value
the DISTANCE between this pair of atomsD_torsion1: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7700,7701,7702,7719         # 5-6-7-4
The TORSION action with label D_torsion1 calculates the following quantities:
 Quantity   
 Description  
D_torsion1.value
the TORSION involving these atomssin_D_torsion1: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=D_torsion1 FUNCthe function you wish to evaluate=sin(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label sin_D_torsion1 calculates the following quantities:
 Quantity   
 Description  
sin_D_torsion1.value
an arbitrary functioncos_D_torsion1: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=D_torsion1 FUNCthe function you wish to evaluate=cos(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

The MATHEVAL action with label cos_D_torsion1 calculates the following quantities:
 Quantity   
 Description  
cos_D_torsion1.value
an arbitrary functionD_torsion2: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7702,7700,7719,7712         # 7-5-4-12
The TORSION action with label D_torsion2 calculates the following quantities:
 Quantity   
 Description  
D_torsion2.value
the TORSION involving these atomssin_D_torsion2: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=D_torsion2 FUNCthe function you wish to evaluate=sin(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
The MATHEVAL action with label sin_D_torsion2 calculates the following quantities:
 Quantity   
 Description  
sin_D_torsion2.value
an arbitrary functioncos_D_torsion2: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=D_torsion2 FUNCthe function you wish to evaluate=cos(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO


#PRINT FILE=COLVAR_distances_49descriptors STRIDE=1 ARG=D_Asp197_CA-subst_O5,D_Asp197_CA-subst_C1,D_Asp197_CA-subst_C2,D_Asp197_CA-subst_C3,D_Asp197_CA-subst_C4,D_Asp197_CA-subst_C5,D_Asp197_CA-subst_O6,D_Asp197_C-Asp197_O1,D_Asp197_C-Asp197_O2,D_Asp197_O1-subst_O5,D_Asp197_O1-subst_C1,D_Asp197_O1-subst_C2,D_Asp197_O1-subst_O6H,D_Asp197_O2-subst_O5,D_Asp197_O2-subst_C1,D_Asp197_O2-subst_C2,D_Asp197_O2-subst_O6H,D_subst_C1-subst_O5,D_subst_O5-O5dash,D_subst_C1-subst_C1H,D_subst_C1-subst_C2,D_subst_C1-subst_Ogly,D_subst_C1-C1dash,D_subst_C2-C2dash,D_Asp300_O1-subst_O2H,D_Asp300_O2-subst_O2H,D_subst_C3-C3dash,D_Asp300_O1-subst_O3H,D_Asp300_O2-subst_O3H,D_subst_C4-C4dash,D_subst_C5-C5dash,D_subst_O6-O6dash,D_subst_Ogly-subst_C4dash,D_subst_Ogly-Glu233_H,D_subst_Ogly-Water_O,D_subst_O6dash-Water_O,D_Glu233_C-Glu233_O1,D_Glu233_C-Glu233_O2,D_Glu233_O1-Glu233_H,D_Glu233_O1-subst_O3Hdash,D_Glu233_O2-Glu233_H,D_Glu233_O2-Water_O,D_Glu233_O2-subst_O3Hdash,D_subst_O2-Glu233_H,D_Asp300_O1-Water_O,D_Asp300_O2-Water_O,D_subst_O2-Water_O,D_torsion1,D_torsion2
The MATHEVAL action with label cos_D_torsion2 calculates the following quantities:
 Quantity   
 Description  
cos_D_torsion2.value
an arbitrary function