Project ID: plumID:20.030
Source: plumed1.dat
Originally used with PLUMED version: 2.6
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr
MOLINFO STRUCTURE=ref.pdb
WHOLEMOLECULES ENTITY0=1-1571
COORDINATION ...
PAIR NOPBC
LABEL=allpv-76
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1305,1308,1309,1310,1305,1308,1309,1309,1305,1308,1309,1305,1308,1309,1310,1305,1308,1309,1310,1308,1309,1310,1308,1309,1310,1308,1309,1310,1309,1309,1310,1310,1310,1310,1305,1305,1308,1308,1308,1308,1309,1309,1309,1309,1310,1310,1310,1310,
GROUPB=246,246,246,246,249,249,249,258,256,256,256,258,258,258,258,266,266,266,266,269,269,269,281,281,281,283,283,283,293,299,893,896,899,902,1357,1381,1357,1379,1380,1381,1357,1360,1379,1381,1376,1379,1380,1381,
... COORDINATION
COMBINE LABEL=pv-76 ARG=allpv-76 COEFFICIENTS=0.0208333 PERIODIC=NO
rpv-76: RESTRAINT ARG=pv-76 SLOPE=0 KAPPA=20000. AT=0.28
COORDINATION ...
PAIR NOPBC
LABEL=allpv-39
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=684,684,684,684,684,684,686,686,690,690,690,
GROUPB=743,757,760,1347,1390,1393,1390,1393,1347,1390,1393,
... COORDINATION
COMBINE LABEL=pv-39 ARG=allpv-39 COEFFICIENTS=0.0909091 PERIODIC=NO
rpv-39: RESTRAINT ARG=pv-39 SLOPE=0 KAPPA=20000. AT=0.42
COORDINATION ...
PAIR NOPBC
LABEL=allpv-78
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1338,1338,1338,1347,1347,1338,1341,1343,1347,1341,1343,1338,1338,1338,1341,1341,1347,1347,
GROUPB=594,596,600,684,690,1284,1284,1284,1284,1287,1287,1295,1390,1393,1390,1393,1390,1393,
... COORDINATION
COMBINE LABEL=pv-78 ARG=allpv-78 COEFFICIENTS=0.0555556 PERIODIC=NO
rpv-78: RESTRAINT ARG=pv-78 SLOPE=0 KAPPA=20000. AT=0.49
COORDINATION ...
PAIR NOPBC
LABEL=allpv-81
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1390,1393,1390,1393,1390,1393,1390,1393,1390,1393,1393,1393,1393,1390,1393,1393,1390,1393,1390,1393,1390,1393,1390,1390,
GROUPB=684,684,686,686,690,690,743,743,745,745,757,760,762,824,824,1319,1338,1338,1341,1341,1347,1347,1435,1441,
... COORDINATION
COMBINE LABEL=pv-81 ARG=allpv-81 COEFFICIENTS=0.0416667 PERIODIC=NO
rpv-81: RESTRAINT ARG=pv-81 SLOPE=0 KAPPA=20000. AT=0.51
COORDINATION ...
PAIR NOPBC
LABEL=allpv-29
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=517,519,514,514,514,514,514,514,517,517,517,517,517,517,519,519,519,519,519,519,523,523,523,523,
GROUPB=375,375,450,569,1360,1362,1366,1401,569,1360,1401,1416,1419,1421,1360,1401,1416,1419,1421,1425,1401,1404,1416,1482,
... COORDINATION
COMBINE LABEL=pv-29 ARG=allpv-29 COEFFICIENTS=0.0416667 PERIODIC=NO
rpv-29: RESTRAINT ARG=pv-29 SLOPE=0 KAPPA=20000. AT=0.74
COORDINATION ...
PAIR NOPBC
LABEL=allpv-47
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=824,824,824,824,824,824,824,824,824,824,824,824,
GROUPB=745,757,905,1319,1322,1324,1376,1379,1390,1393,1435,1441,
... COORDINATION
COMBINE LABEL=pv-47 ARG=allpv-47 COEFFICIENTS=0.0833333 PERIODIC=NO
rpv-47: RESTRAINT ARG=pv-47 SLOPE=0 KAPPA=20000. AT=0.80
COORDINATION ...
PAIR NOPBC
LABEL=allpv-71
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1241,1239,1241,1239,1241,1239,1241,1239,1241,1241,1236,1239,1241,
GROUPB=591,594,594,596,596,600,600,1157,1157,1159,1295,1295,1295,
... COORDINATION
COMBINE LABEL=pv-71 ARG=allpv-71 COEFFICIENTS=0.0769231 PERIODIC=NO
rpv-71: RESTRAINT ARG=pv-71 SLOPE=0 KAPPA=20000. AT=0.86
COORDINATION ...
PAIR NOPBC
LABEL=allpv-58
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1015,1017,1015,1017,1024,1015,1017,1021,1024,1017,1015,1017,1021,1024,1024,1024,1024,1015,1015,1021,
GROUPB=258,258,256,256,450,453,453,453,453,455,459,459,459,459,469,472,475,1051,1057,1057,
... COORDINATION
COMBINE LABEL=pv-58 ARG=allpv-58 COEFFICIENTS=0.05 PERIODIC=NO
rpv-58: RESTRAINT ARG=pv-58 SLOPE=0 KAPPA=20000. AT=0.90
COORDINATION ...
PAIR NOPBC
LABEL=allpv-86
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1482,1473,1473,
GROUPB=523,1416,1419,
... COORDINATION
COMBINE LABEL=pv-86 ARG=allpv-86 COEFFICIENTS=0.333333 PERIODIC=NO
rpv-86: RESTRAINT ARG=pv-86 SLOPE=0 KAPPA=20000. AT=0.99
COORDINATION ...
PAIR NOPBC
LABEL=allpv-26
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=453,455,459,453,455,459,453,455,459,453,455,459,455,455,455,450,450,453,455,450,453,455,459,450,450,450,453,453,453,453,453,453,455,455,455,455,459,459,459,459,459,
GROUPB=246,246,246,249,249,249,258,258,258,256,256,256,293,295,299,366,372,372,372,375,375,375,375,514,980,1024,980,1015,1017,1021,1024,1366,980,1017,1362,1366,980,1015,1017,1021,1024,
... COORDINATION
COMBINE LABEL=pv-26 ARG=allpv-26 COEFFICIENTS=0.0243902 PERIODIC=NO
rpv-26: RESTRAINT ARG=pv-26 SLOPE=0 KAPPA=20000. AT=1.00
COORDINATION ...
PAIR NOPBC
LABEL=allpv-79
SWITCH={RATIONAL R_0=0.75 D_MAX=1.5 NN=18 MM=23} NLIST NL_CUTOFF=1.6 NL_STRIDE=20
GROUPA=1357,1360,1357,1360,1362,1366,1366,1357,1360,1366,1357,1360,1362,1366,1360,1366,1366,1362,1366,1360,1362,1366,1360,1360,1362,1362,1362,1357,1360,1357,1360,1362,1357,1357,1357,1357,1360,1357,
GROUPB=246,246,249,249,249,249,254,256,256,256,258,258,258,258,295,295,453,455,455,514,514,514,517,519,533,536,538,594,594,596,596,596,600,1305,1308,1309,1309,1401,
... COORDINATION
COMBINE LABEL=pv-79 ARG=allpv-79 COEFFICIENTS=0.0263158 PERIODIC=NO
rpv-79: RESTRAINT ARG=pv-79 SLOPE=0 KAPPA=20000. AT=1.00
stat: STATS ARG=pv-76,pv-39,pv-78,pv-81,pv-29,pv-47,pv-71,pv-58,pv-86,pv-26,pv-79, PARAMETERS=0.28,0.42,0.49,0.51,0.74,0.80,0.86,0.90,0.99,1.00,1.00,
PRINT ARG=stat.* FILE=STAT STRIDE=500
PRINT ARG=pv-76,pv-39,pv-78,pv-81,pv-29,pv-47,pv-71,pv-58,pv-86,pv-26,pv-79, FILE=COORDINATION STRIDE=500
PRINT ARG=rpv-76.bias,rpv-39.bias,rpv-78.bias,rpv-81.bias,rpv-29.bias,rpv-47.bias,rpv-71.bias,rpv-58.bias,rpv-86.bias,rpv-26.bias,rpv-79.bias, FILE=RESTRAINTS STRIDE=500