Project ID: plumID:19.083
Source: Reaction_discovery/2.ICl/step2/plumed.dat
Originally used with PLUMED version: 2.5
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART
UNITS LENGTH=A

H: GROUP ATOMS=1,2
I: GROUP ATOMS=3,5
Cl: GROUP ATOMS=4,6

hh: COORDINATIONNUMBER SPECIES=H SWITCH={RATIONAL D_0=0.0 R_0=1.1 NN=6 MM=8} MEAN
II: COORDINATIONNUMBER SPECIES=I SWITCH={RATIONAL D_0=0.0 R_0=3.0 NN=6 MM=8} MEAN
ClCl: COORDINATIONNUMBER SPECIES=Cl SWITCH={RATIONAL D_0=0.0 R_0=2.3 NN=6 MM=8} MEAN
HCl: COORDINATIONNUMBER SPECIESA=H SPECIESB=Cl SWITCH={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}
ClH: COORDINATIONNUMBER SPECIESA=Cl SPECIESB=H SWITCH={RATIONAL D_0=0.0 R_0=1.6 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}
HI: COORDINATIONNUMBER SPECIESA=H SPECIESB=I SWITCH={RATIONAL D_0=0.0 R_0=1.9 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}
IH: COORDINATIONNUMBER SPECIESA=I SPECIESB=H SWITCH={RATIONAL D_0=0.0 R_0=1.9 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}
ICl: COORDINATIONNUMBER SPECIESA=I SPECIESB=Cl SWITCH={RATIONAL D_0=0.0 R_0=2.6 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}
ClI: COORDINATIONNUMBER SPECIESA=Cl SPECIESB=I SWITCH={RATIONAL D_0=0.0 R_0=2.6 NN=6 MM=8} MIN={BETA=20.0} MAX={BETA=0.02}

d1: COMBINE ARG=hh.mean COEFFICIENTS=1.0232 PERIODIC=NO
d2: COMBINE ARG=II.mean COEFFICIENTS=1.1790 PERIODIC=NO
d3: COMBINE ARG=ClCl.mean COEFFICIENTS=2.1364 PERIODIC=NO
d4: COMBINE ARG=HCl.max COEFFICIENTS=0.7082 PERIODIC=NO
d5: COMBINE ARG=HCl.min COEFFICIENTS=0.8116 PERIODIC=NO
d6: COMBINE ARG=ClH.max COEFFICIENTS=0.6879 PERIODIC=NO
d7: COMBINE ARG=ClH.min COEFFICIENTS=0.7994 PERIODIC=NO
d8: COMBINE ARG=HI.max COEFFICIENTS=1.1615 PERIODIC=NO
d9: COMBINE ARG=HI.min COEFFICIENTS=1.7905 PERIODIC=NO
d10: COMBINE ARG=IH.max COEFFICIENTS=1.2714 PERIODIC=NO
d11: COMBINE ARG=IH.min COEFFICIENTS=1.6849 PERIODIC=NO
d12: COMBINE ARG=ICl.max COEFFICIENTS=0.8310 PERIODIC=NO
d13: COMBINE ARG=ICl.min COEFFICIENTS=0.9355 PERIODIC=NO
d14: COMBINE ARG=ClI.max COEFFICIENTS=0.8257 PERIODIC=NO
d15: COMBINE ARG=ClI.min COEFFICIENTS=0.9352 PERIODIC=NO

sdg1full: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.6688,-0.0250,-0.2889,-0.3031,-0.5252,0.2230,-0.1102,-0.0069,0.0331,-0.0102,-0.0103,0.1540,-0.0335,0.0968,0.0583 PERIODIC=NO

svd13: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7435,-0.0278,-0.3230,0.0052,-0.4295,-0.0315,-0.3276,-0.0540,0.0093,0.0297,0.0162,0.1870,-0.0130,0.0911,0.0412 PERIODIC=NO  
svd11: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7739,-0.0297,-0.3295,-0.1430,-0.2591,-0.0257,-0.3954,-0.0026,0.0093,0.0020,-0.0007,0.1858,-0.0170,0.0995,0.0471 PERIODIC=NO  
svd9:  COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.8395,-0.0959,-0.0923,-0.2187,-0.0523,-0.0162,-0.3158,-0.0256,0.0579,0.0008,0.0004,0.0280,0.2146,-0.0464,0.2719 PERIODIC=NO  
svd7:  COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=-0.0743,-0.1207,-0.1905,-0.1565,-0.2149,0.0360,-0.4456,0.1727,-0.1967,0.0591,0.0559,0.0772,0.4405,-0.1388,0.6154 PERIODIC=NO  
svd5:  COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=-0.0223,-0.1612,0.2841,-0.2182,-0.1949,-0.3663,-0.0153,-0.0309,0.0018,0.0264,-0.0796,0.4268,0.3542,0.5620,0.2033 PERIODIC=NO  
svd3:  COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=-0.0043,0.3781,-0.0278,-0.3167,-0.2908,-0.6031,0.0578,0.0246,0.1205,-0.2184,0.4635,0.0417,0.0964,0.0185,0.1236 PERIODIC=NO  
svd1:  COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=-0.0170,0.0092,-0.2062,-0.1258,-0.1245,-0.1567,-0.0838,0.1953,-0.1107,0.1000,0.0367,0.5470,0.3433,0.5465,0.3417 PERIODIC=NO  

sdg1filter095: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7429,-0.0276,-0.3225,0.0,-0.4192,-0.0218,-0.3448,-0.0248,0.0316,0.0,-0.0045,0.1832,-0.0276,0.0958,0.0550 PERIODIC=NO  
sdg1filter090: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7026,-0.0342,-0.3478,0.0,-0.3629,0.0,-0.3840,-0.0031,0.0186,0.0,-0.0052,0.2806,0.1303,0.0,-0.0945 PERIODIC=NO  
sdg1filter080: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7129,-0.0308,-0.3414,0.0,-0.3708,0.0,-0.3858,0.0,0.0141,0.0,0.0,0.2963,0.0,0.0,-0.0026 PERIODIC=NO  
sdg1filter070: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.6918,-0.0317,-0.3351,0.0,-0.5711,0.0,0.0,0.0,-0.0040,0.0,0.0,0.2864,0.0,0.0,0.0036 PERIODIC=NO  
sdg1filter060: COMBINE ARG=d1,d2,d3,d4,d5,d6,d7,d8,d9,d10,d11,d12,d13,d14,d15 COEFFICIENTS=0.7606,-0.0474,-0.0355,0.0,-0.6226,0.0,0.0,0.0,-0.0050,0.0,0.0,0.0,0.0,0.0,0.1741 PERIODIC=NO  

dHCl: DISTANCES GROUPA=H GROUPB=Cl MAX={BETA=0.02} NOPBC
dHI: DISTANCES GROUPA=H GROUPB=I MAX={BETA=0.02} NOPBC
dICl: DISTANCES GROUPA=I GROUPB=Cl MAX={BETA=0.02} NOPBC
wallHCl: UPPER_WALLS ARG=dHCl.max AT=9.0 KAPPA=200.0 EXP=2 EPS=1
wallHI: UPPER_WALLS ARG=dHI.max AT=9.0 KAPPA=200.0 EXP=2 EPS=1 
wallICl: UPPER_WALLS ARG=dICl.max AT=9.0 KAPPA=200.0 EXP=2 EPS=1 

METAD ...
   ARG=svd13 SIGMA=0.05 HEIGHT=1.5 PACE=100 LABEL=restraint 
... METAD

PRINT ARG=* STRIDE=20 FILE=COLVAR
FLUSH STRIDE=20

ENDPLUMED