Project ID: plumID:19.001
Source: plumed-g3.dat
Originally used with PLUMED version: 2.4
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
=ref.pdb
The MOLINFO action with label calculates something
=1000
=cv-s.dat
# INCLUDE FILE=cv-s.dat
The INCLUDE action with label cv-s.dat calculates something d-g3: =91,1339
The DISTANCE action with label d-g3 calculates the following quantities: Quantity | Description |
d-g3.value | the DISTANCE between this pair of atoms |
d-u4: =121,1339
The DISTANCE action with label d-u4 calculates the following quantities: Quantity | Description |
d-u4.value | the DISTANCE between this pair of atoms |
d-u5: =151,1339
The DISTANCE action with label d-u5 calculates the following quantities: Quantity | Description |
d-u5.value | the DISTANCE between this pair of atoms |
d-u6: =181,1339
The DISTANCE action with label d-u6 calculates the following quantities: Quantity | Description |
d-u6.value | the DISTANCE between this pair of atoms |
d-a7: =214,1339
The DISTANCE action with label d-a7 calculates the following quantities: Quantity | Description |
d-a7.value | the DISTANCE between this pair of atoms |
d-c8: =245,1339
The DISTANCE action with label d-c8 calculates the following quantities: Quantity | Description |
d-c8.value | the DISTANCE between this pair of atoms |
d-c9: =276,1339
The DISTANCE action with label d-c9 calculates the following quantities: Quantity | Description |
d-c9.value | the DISTANCE between this pair of atoms |
d-a10: =309,1339
The DISTANCE action with label d-a10 calculates the following quantities: Quantity | Description |
d-a10.value | the DISTANCE between this pair of atoms |
d-g11: =343,1339
The DISTANCE action with label d-g11 calculates the following quantities: Quantity | Description |
d-g11.value | the DISTANCE between this pair of atoms |
d-g12: =377,1339
The DISTANCE action with label d-g12 calculates the following quantities: Quantity | Description |
d-g12.value | the DISTANCE between this pair of atoms |
d-u13: =407,1339
The DISTANCE action with label d-u13 calculates the following quantities: Quantity | Description |
d-u13.value | the DISTANCE between this pair of atoms |
d-c14: =438,1339
The DISTANCE action with label d-c14 calculates the following quantities: Quantity | Description |
d-c14.value | the DISTANCE between this pair of atoms |
d-a15: =471,1339
The DISTANCE action with label d-a15 calculates the following quantities: Quantity | Description |
d-a15.value | the DISTANCE between this pair of atoms |
d-g16: =505,1339
The DISTANCE action with label d-g16 calculates the following quantities: Quantity | Description |
d-g16.value | the DISTANCE between this pair of atoms |
d-g17: =539,1339
The DISTANCE action with label d-g17 calculates the following quantities: Quantity | Description |
d-g17.value | the DISTANCE between this pair of atoms |
d-u18: =569,1339
The DISTANCE action with label d-u18 calculates the following quantities: Quantity | Description |
d-u18.value | the DISTANCE between this pair of atoms |
d-c19: =600,1339
The DISTANCE action with label d-c19 calculates the following quantities: Quantity | Description |
d-c19.value | the DISTANCE between this pair of atoms |
d-c20: =631,1339
The DISTANCE action with label d-c20 calculates the following quantities: Quantity | Description |
d-c20.value | the DISTANCE between this pair of atoms |
d-g21: =665,1339
The DISTANCE action with label d-g21 calculates the following quantities: Quantity | Description |
d-g21.value | the DISTANCE between this pair of atoms |
d-a22: =698,1339
The DISTANCE action with label d-a22 calculates the following quantities: Quantity | Description |
d-a22.value | the DISTANCE between this pair of atoms |
d-a23: =731,1339
The DISTANCE action with label d-a23 calculates the following quantities: Quantity | Description |
d-a23.value | the DISTANCE between this pair of atoms |
d-a24: =764,1339
The DISTANCE action with label d-a24 calculates the following quantities: Quantity | Description |
d-a24.value | the DISTANCE between this pair of atoms |
d-g25: =798,1339
The DISTANCE action with label d-g25 calculates the following quantities: Quantity | Description |
d-g25.value | the DISTANCE between this pair of atoms |
d-g26: =832,1339
The DISTANCE action with label d-g26 calculates the following quantities: Quantity | Description |
d-g26.value | the DISTANCE between this pair of atoms |
d-a27: =865,1339
The DISTANCE action with label d-a27 calculates the following quantities: Quantity | Description |
d-a27.value | the DISTANCE between this pair of atoms |
d-a28: =898,1339
The DISTANCE action with label d-a28 calculates the following quantities: Quantity | Description |
d-a28.value | the DISTANCE between this pair of atoms |
d-g29: =932,1339
The DISTANCE action with label d-g29 calculates the following quantities: Quantity | Description |
d-g29.value | the DISTANCE between this pair of atoms |
d-c30: =963,1339
The DISTANCE action with label d-c30 calculates the following quantities: Quantity | Description |
d-c30.value | the DISTANCE between this pair of atoms |
d-a31: =996,1339
The DISTANCE action with label d-a31 calculates the following quantities: Quantity | Description |
d-a31.value | the DISTANCE between this pair of atoms |
d-g32: =1030,1339
The DISTANCE action with label d-g32 calculates the following quantities: Quantity | Description |
d-g32.value | the DISTANCE between this pair of atoms |
d-c33: =1061,1339
The DISTANCE action with label d-c33 calculates the following quantities: Quantity | Description |
d-c33.value | the DISTANCE between this pair of atoms |
d-c34: =1092,1339
The DISTANCE action with label d-c34 calculates the following quantities: Quantity | Description |
d-c34.value | the DISTANCE between this pair of atoms |
d-a35: =1125,1339
The DISTANCE action with label d-a35 calculates the following quantities: Quantity | Description |
d-a35.value | the DISTANCE between this pair of atoms |
d-a36: =1158,1339
The DISTANCE action with label d-a36 calculates the following quantities: Quantity | Description |
d-a36.value | the DISTANCE between this pair of atoms |
d-g37: =1192,1339
The DISTANCE action with label d-g37 calculates the following quantities: Quantity | Description |
d-g37.value | the DISTANCE between this pair of atoms |
d-g38: =1226,1339
The DISTANCE action with label d-g38 calculates the following quantities: Quantity | Description |
d-g38.value | the DISTANCE between this pair of atoms |
d-3: =d-g3 =NO
The COMBINE action with label d-3 calculates the following quantities: Quantity | Description |
d-3.value | a linear compbination |
d-4: =d-u4 =NO
The COMBINE action with label d-4 calculates the following quantities: Quantity | Description |
d-4.value | a linear compbination |
d-5: =d-u5 =NO
The COMBINE action with label d-5 calculates the following quantities: Quantity | Description |
d-5.value | a linear compbination |
d-6: =d-u6 =NO
The COMBINE action with label d-6 calculates the following quantities: Quantity | Description |
d-6.value | a linear compbination |
d-7: =d-a7 =NO
The COMBINE action with label d-7 calculates the following quantities: Quantity | Description |
d-7.value | a linear compbination |
d-8: =d-c8 =NO
The COMBINE action with label d-8 calculates the following quantities: Quantity | Description |
d-8.value | a linear compbination |
d-9: =d-c9 =NO
The COMBINE action with label d-9 calculates the following quantities: Quantity | Description |
d-9.value | a linear compbination |
d-10: =d-a10 =NO
The COMBINE action with label d-10 calculates the following quantities: Quantity | Description |
d-10.value | a linear compbination |
d-11: =d-g11 =NO
The COMBINE action with label d-11 calculates the following quantities: Quantity | Description |
d-11.value | a linear compbination |
d-12: =d-g12 =NO
The COMBINE action with label d-12 calculates the following quantities: Quantity | Description |
d-12.value | a linear compbination |
d-13: =d-u13 =NO
The COMBINE action with label d-13 calculates the following quantities: Quantity | Description |
d-13.value | a linear compbination |
d-14: =d-c14 =NO
The COMBINE action with label d-14 calculates the following quantities: Quantity | Description |
d-14.value | a linear compbination |
d-15: =d-a15 =NO
The COMBINE action with label d-15 calculates the following quantities: Quantity | Description |
d-15.value | a linear compbination |
d-16: =d-g16 =NO
The COMBINE action with label d-16 calculates the following quantities: Quantity | Description |
d-16.value | a linear compbination |
d-17: =d-g17 =NO
The COMBINE action with label d-17 calculates the following quantities: Quantity | Description |
d-17.value | a linear compbination |
d-18: =d-u18 =NO
The COMBINE action with label d-18 calculates the following quantities: Quantity | Description |
d-18.value | a linear compbination |
d-19: =d-c19 =NO
The COMBINE action with label d-19 calculates the following quantities: Quantity | Description |
d-19.value | a linear compbination |
d-20: =d-c20 =NO
The COMBINE action with label d-20 calculates the following quantities: Quantity | Description |
d-20.value | a linear compbination |
d-21: =d-g21 =NO
The COMBINE action with label d-21 calculates the following quantities: Quantity | Description |
d-21.value | a linear compbination |
d-22: =d-a22 =NO
The COMBINE action with label d-22 calculates the following quantities: Quantity | Description |
d-22.value | a linear compbination |
d-23: =d-a23 =NO
The COMBINE action with label d-23 calculates the following quantities: Quantity | Description |
d-23.value | a linear compbination |
d-24: =d-a24 =NO
The COMBINE action with label d-24 calculates the following quantities: Quantity | Description |
d-24.value | a linear compbination |
d-25: =d-g25 =NO
The COMBINE action with label d-25 calculates the following quantities: Quantity | Description |
d-25.value | a linear compbination |
d-26: =d-g26 =NO
The COMBINE action with label d-26 calculates the following quantities: Quantity | Description |
d-26.value | a linear compbination |
d-27: =d-a27 =NO
The COMBINE action with label d-27 calculates the following quantities: Quantity | Description |
d-27.value | a linear compbination |
d-28: =d-a28 =NO
The COMBINE action with label d-28 calculates the following quantities: Quantity | Description |
d-28.value | a linear compbination |
d-29: =d-g29 =NO
The COMBINE action with label d-29 calculates the following quantities: Quantity | Description |
d-29.value | a linear compbination |
d-30: =d-c30 =NO
The COMBINE action with label d-30 calculates the following quantities: Quantity | Description |
d-30.value | a linear compbination |
d-31: =d-a31 =NO
The COMBINE action with label d-31 calculates the following quantities: Quantity | Description |
d-31.value | a linear compbination |
d-32: =d-g32 =NO
The COMBINE action with label d-32 calculates the following quantities: Quantity | Description |
d-32.value | a linear compbination |
d-33: =d-c33 =NO
The COMBINE action with label d-33 calculates the following quantities: Quantity | Description |
d-33.value | a linear compbination |
d-34: =d-c34 =NO
The COMBINE action with label d-34 calculates the following quantities: Quantity | Description |
d-34.value | a linear compbination |
d-35: =d-a35 =NO
The COMBINE action with label d-35 calculates the following quantities: Quantity | Description |
d-35.value | a linear compbination |
d-36: =d-a36 =NO
The COMBINE action with label d-36 calculates the following quantities: Quantity | Description |
d-36.value | a linear compbination |
d-37: =d-g37 =NO
The COMBINE action with label d-37 calculates the following quantities: Quantity | Description |
d-37.value | a linear compbination |
d-38: =d-g38 =NO
The COMBINE action with label d-38 calculates the following quantities: Quantity | Description |
d-38.value | a linear compbination |
d1_lp1: ...
=17,1311
...
The DISTANCE action with label d1_lp1 calculates the following quantities: Quantity | Description |
d1_lp1.value | the DISTANCE between this pair of atoms |
d2_lp1: ...
=20,1312
...
The DISTANCE action with label d2_lp1 calculates the following quantities: Quantity | Description |
d2_lp1.value | the DISTANCE between this pair of atoms |
d3_lp1: ...
=22,1315
...
The DISTANCE action with label d3_lp1 calculates the following quantities: Quantity | Description |
d3_lp1.value | the DISTANCE between this pair of atoms |
a1_lp1: ...
=17,19,1311
...
The ANGLE action with label a1_lp1 calculates the following quantities: Quantity | Description |
a1_lp1.value | the ANGLE involving these atoms |
a2_lp1: ...
=1312,1313,20
...
The ANGLE action with label a2_lp1 calculates the following quantities: Quantity | Description |
a2_lp1.value | the ANGLE involving these atoms |
a3_lp1: ...
=1315,1316,22
...
The ANGLE action with label a3_lp1 calculates the following quantities: Quantity | Description |
a3_lp1.value | the ANGLE involving these atoms |
a4_lp1: ...
=12,20,1312
...
The ANGLE action with label a4_lp1 calculates the following quantities: Quantity | Description |
a4_lp1.value | the ANGLE involving these atoms |
a5_lp1: ...
=1305,1312,20
...
# --- End of included input ---
The ANGLE action with label a5_lp1 calculates the following quantities: Quantity | Description |
a5_lp1.value | the ANGLE involving these atoms |
eRMSD_start: ...
=,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
=ref.pdb
...
The ERMSD action with label eRMSD_start calculates the following quantities: Quantity | Description |
eRMSD_start.value | the eRMSD between the instantaneous structure and the reference structure that was input |
eRMSD_start: ...
=,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
=ref.pdb
=2.4
...
u-wall_LPR: ...
=d1_lp1,d2_lp1,d3_lp1 =0.30,0.30,0.30 =500.0,500.0,500.0 =2,2,2 =1,1,1 =0,0,0
...
The UPPER_WALLS action with label u-wall_LPR calculates the following quantities: Quantity | Description |
u-wall_LPR.bias | the instantaneous value of the bias potential |
u-wall_LPR.force2 | the instantaneous value of the squared force due to this bias potential |
l-wall_aLPR: ...
=a1_lp1,a2_lp1,a3_lp1,a4_lp1,a5_lp1 =2.75,2.75,2.75,2.75,2.75 =100.0,100.0,100.0,100.0,100.0 =2,2,2,2,2 =1,1,1,1,1 =0,0,0,0,0
...
The LOWER_WALLS action with label l-wall_aLPR calculates the following quantities: Quantity | Description |
l-wall_aLPR.bias | the instantaneous value of the bias potential |
l-wall_aLPR.force2 | the instantaneous value of the squared force due to this bias potential |
LBP-rest: =1328,1329,1330,1334,1336,1338,1339,1340,1341,1342 =1,3,6,8,9,11,12,14,16,17,20,21,22,23,25,27,29,1296,1297,1300,1302,1303,1305,1306,1308,1309,1310,1311,1312,1314,1315,1318,1319,1320,1322,1324,1326
# LBP-rest: DISTANCES GROUPA=1328,1329,1330,1334,1336,1338,1339,1340,1341,1342 GROUPB=1,3,6,8,9,11,12,14,16,17,20,21,22,23,25,27,29,1296,1297,1300,1302,1303,1305,1306,1308,1309,1310,1311,1312,1314,1315,1318,1319,1320,1322,1324,1326 LOWEST
The DISTANCES action with label LBP-rest calculates the following quantities: Quantity | Description |
LBP-rest.lowest | the smallest of the colvars |
LBP-rest_vatom1: =1328,1
The CENTER action with label LBP-rest_vatom1 calculates the following quantities: Quantity | Description |
LBP-rest_vatom1.value | the position of the center of mass |
LBP-rest_vatom2: =1328,3
The CENTER action with label LBP-rest_vatom2 calculates the following quantities: Quantity | Description |
LBP-rest_vatom2.value | the position of the center of mass |
LBP-rest_vatom3: =1328,6
The CENTER action with label LBP-rest_vatom3 calculates the following quantities: Quantity | Description |
LBP-rest_vatom3.value | the position of the center of mass |
LBP-rest_vatom4: =1328,8
The CENTER action with label LBP-rest_vatom4 calculates the following quantities: Quantity | Description |
LBP-rest_vatom4.value | the position of the center of mass |
LBP-rest_vatom5: =1328,9
The CENTER action with label LBP-rest_vatom5 calculates the following quantities: Quantity | Description |
LBP-rest_vatom5.value | the position of the center of mass |
LBP-rest_vatom6: =1328,11
The CENTER action with label LBP-rest_vatom6 calculates the following quantities: Quantity | Description |
LBP-rest_vatom6.value | the position of the center of mass |
LBP-rest_grp: =LBP-rest_vatom1,LBP-rest_vatom2,LBP-rest_vatom3,LBP-rest_vatom4,LBP-rest_vatom5,LBP-rest_vatom6,LBP-rest_vatom7,LBP-rest_vatom8,LBP-rest_vatom9,LBP-rest_vatom10,LBP-rest_vatom11,LBP-rest_vatom12,LBP-rest_vatom13,LBP-rest_vatom14,LBP-rest_vatom15,LBP-rest_vatom16,LBP-rest_vatom17,LBP-rest_vatom18,LBP-rest_vatom19,LBP-rest_vatom20,LBP-rest_vatom21,LBP-rest_vatom22,LBP-rest_vatom23,LBP-rest_vatom24,LBP-rest_vatom25,LBP-rest_vatom26,LBP-rest_vatom27,LBP-rest_vatom28,LBP-rest_vatom29,LBP-rest_vatom30,LBP-rest_vatom31,LBP-rest_vatom32,LBP-rest_vatom33,LBP-rest_vatom34,LBP-rest_vatom35,LBP-rest_vatom36,LBP-rest_vatom37,LBP-rest_vatom38,LBP-rest_vatom39,LBP-rest_vatom40,LBP-rest_vatom41,LBP-rest_vatom42,LBP-rest_vatom43,LBP-rest_vatom44,LBP-rest_vatom45,LBP-rest_vatom46,LBP-rest_vatom47,LBP-rest_vatom48,LBP-rest_vatom49,LBP-rest_vatom50,LBP-rest_vatom51,LBP-rest_vatom52,LBP-rest_vatom53,LBP-rest_vatom54,LBP-rest_vatom55,LBP-rest_vatom56,LBP-rest_vatom57,LBP-rest_vatom58,LBP-rest_vatom59,LBP-rest_vatom60,LBP-rest_vatom61,LBP-rest_vatom62,LBP-rest_vatom63,LBP-rest_vatom64,LBP-rest_vatom65,LBP-rest_vatom66,LBP-rest_vatom67,LBP-rest_vatom68,LBP-rest_vatom69,LBP-rest_vatom70,LBP-rest_vatom71,LBP-rest_vatom72,LBP-rest_vatom73,LBP-rest_vatom74,LBP-rest_vatom75,LBP-rest_vatom76,LBP-rest_vatom77,LBP-rest_vatom78,LBP-rest_vatom79,LBP-rest_vatom80,LBP-rest_vatom81,LBP-rest_vatom82,LBP-rest_vatom83,LBP-rest_vatom84,LBP-rest_vatom85,LBP-rest_vatom86,LBP-rest_vatom87,LBP-rest_vatom88,LBP-rest_vatom89,LBP-rest_vatom90,LBP-rest_vatom91,LBP-rest_vatom92,LBP-rest_vatom93,LBP-rest_vatom94,LBP-rest_vatom95,LBP-rest_vatom96,LBP-rest_vatom97,LBP-rest_vatom98,LBP-rest_vatom99,LBP-rest_vatom100,LBP-rest_vatom101,LBP-rest_vatom102,LBP-rest_vatom103,LBP-rest_vatom104,LBP-rest_vatom105,LBP-rest_vatom106,LBP-rest_vatom107,LBP-rest_vatom108,LBP-rest_vatom109,LBP-rest_vatom110,LBP-rest_vatom111,LBP-rest_vatom112,LBP-rest_vatom113,LBP-rest_vatom114,LBP-rest_vatom115,LBP-rest_vatom116,LBP-rest_vatom117,LBP-rest_vatom118,LBP-rest_vatom119,LBP-rest_vatom120,LBP-rest_vatom121,LBP-rest_vatom122,LBP-rest_vatom123,LBP-rest_vatom124,LBP-rest_vatom125,LBP-rest_vatom126,LBP-rest_vatom127,LBP-rest_vatom128,LBP-rest_vatom129,LBP-rest_vatom130,LBP-rest_vatom131,LBP-rest_vatom132,LBP-rest_vatom133,LBP-rest_vatom134,LBP-rest_vatom135,LBP-rest_vatom136,LBP-rest_vatom137,LBP-rest_vatom138,LBP-rest_vatom139,LBP-rest_vatom140,LBP-rest_vatom141,LBP-rest_vatom142,LBP-rest_vatom143,LBP-rest_vatom144,LBP-rest_vatom145,LBP-rest_vatom146,LBP-rest_vatom147,LBP-rest_vatom148,LBP-rest_vatom149,LBP-rest_vatom150,LBP-rest_vatom151,LBP-rest_vatom152,LBP-rest_vatom153,LBP-rest_vatom154,LBP-rest_vatom155,LBP-rest_vatom156,LBP-rest_vatom157,LBP-rest_vatom158,LBP-rest_vatom159,LBP-rest_vatom160,LBP-rest_vatom161,LBP-rest_vatom162,LBP-rest_vatom163,LBP-rest_vatom164,LBP-rest_vatom165,LBP-rest_vatom166,LBP-rest_vatom167,LBP-rest_vatom168,LBP-rest_vatom169,LBP-rest_vatom170,LBP-rest_vatom171,LBP-rest_vatom172,LBP-rest_vatom173,LBP-rest_vatom174,LBP-rest_vatom175,LBP-rest_vatom176,LBP-rest_vatom177,LBP-rest_vatom178,LBP-rest_vatom179,LBP-rest_vatom180,LBP-rest_vatom181,LBP-rest_vatom182,LBP-rest_vatom183,LBP-rest_vatom184,LBP-rest_vatom185,LBP-rest_vatom186,LBP-rest_vatom187,LBP-rest_vatom188,LBP-rest_vatom189,LBP-rest_vatom190,LBP-rest_vatom191,LBP-rest_vatom192,LBP-rest_vatom193,LBP-rest_vatom194,LBP-rest_vatom195,LBP-rest_vatom196,LBP-rest_vatom197,LBP-rest_vatom198,LBP-rest_vatom199,LBP-rest_vatom200,LBP-rest_vatom201,LBP-rest_vatom202,LBP-rest_vatom203,LBP-rest_vatom204,LBP-rest_vatom205,LBP-rest_vatom206,LBP-rest_vatom207,LBP-rest_vatom208,LBP-rest_vatom209,LBP-rest_vatom210,LBP-rest_vatom211,LBP-rest_vatom212,LBP-rest_vatom213,LBP-rest_vatom214,LBP-rest_vatom215,LBP-rest_vatom216,LBP-rest_vatom217,LBP-rest_vatom218,LBP-rest_vatom219,LBP-rest_vatom220,LBP-rest_vatom221,LBP-rest_vatom222,LBP-rest_vatom223,LBP-rest_vatom224,LBP-rest_vatom225,LBP-rest_vatom226,LBP-rest_vatom227,LBP-rest_vatom228,LBP-rest_vatom229,LBP-rest_vatom230,LBP-rest_vatom231,LBP-rest_vatom232,LBP-rest_vatom233,LBP-rest_vatom234,LBP-rest_vatom235,LBP-rest_vatom236,LBP-rest_vatom237,LBP-rest_vatom238,LBP-rest_vatom239,LBP-rest_vatom240,LBP-rest_vatom241,LBP-rest_vatom242,LBP-rest_vatom243,LBP-rest_vatom244,LBP-rest_vatom245,LBP-rest_vatom246,LBP-rest_vatom247,LBP-rest_vatom248,LBP-rest_vatom249,LBP-rest_vatom250,LBP-rest_vatom251,LBP-rest_vatom252,LBP-rest_vatom253,LBP-rest_vatom254,LBP-rest_vatom255,LBP-rest_vatom256,LBP-rest_vatom257,LBP-rest_vatom258,LBP-rest_vatom259,LBP-rest_vatom260,LBP-rest_vatom261,LBP-rest_vatom262,LBP-rest_vatom263,LBP-rest_vatom264,LBP-rest_vatom265,LBP-rest_vatom266,LBP-rest_vatom267,LBP-rest_vatom268,LBP-rest_vatom269,LBP-rest_vatom270,LBP-rest_vatom271,LBP-rest_vatom272,LBP-rest_vatom273,LBP-rest_vatom274,LBP-rest_vatom275,LBP-rest_vatom276,LBP-rest_vatom277,LBP-rest_vatom278,LBP-rest_vatom279,LBP-rest_vatom280,LBP-rest_vatom281,LBP-rest_vatom282,LBP-rest_vatom283,LBP-rest_vatom284,LBP-rest_vatom285,LBP-rest_vatom286,LBP-rest_vatom287,LBP-rest_vatom288,LBP-rest_vatom289,LBP-rest_vatom290,LBP-rest_vatom291,LBP-rest_vatom292,LBP-rest_vatom293,LBP-rest_vatom294,LBP-rest_vatom295,LBP-rest_vatom296,LBP-rest_vatom297,LBP-rest_vatom298,LBP-rest_vatom299,LBP-rest_vatom300,LBP-rest_vatom301,LBP-rest_vatom302,LBP-rest_vatom303,LBP-rest_vatom304,LBP-rest_vatom305,LBP-rest_vatom306,LBP-rest_vatom307,LBP-rest_vatom308,LBP-rest_vatom309,LBP-rest_vatom310,LBP-rest_vatom311,LBP-rest_vatom312,LBP-rest_vatom313,LBP-rest_vatom314,LBP-rest_vatom315,LBP-rest_vatom316,LBP-rest_vatom317,LBP-rest_vatom318,LBP-rest_vatom319,LBP-rest_vatom320,LBP-rest_vatom321,LBP-rest_vatom322,LBP-rest_vatom323,LBP-rest_vatom324,LBP-rest_vatom325,LBP-rest_vatom326,LBP-rest_vatom327,LBP-rest_vatom328,LBP-rest_vatom329,LBP-rest_vatom330,LBP-rest_vatom331,LBP-rest_vatom332,LBP-rest_vatom333,LBP-rest_vatom334,LBP-rest_vatom335,LBP-rest_vatom336,LBP-rest_vatom337,LBP-rest_vatom338,LBP-rest_vatom339,LBP-rest_vatom340,LBP-rest_vatom341,LBP-rest_vatom342,LBP-rest_vatom343,LBP-rest_vatom344,LBP-rest_vatom345,LBP-rest_vatom346,LBP-rest_vatom347,LBP-rest_vatom348,LBP-rest_vatom349,LBP-rest_vatom350,LBP-rest_vatom351,LBP-rest_vatom352,LBP-rest_vatom353,LBP-rest_vatom354,LBP-rest_vatom355,LBP-rest_vatom356,LBP-rest_vatom357,LBP-rest_vatom358,LBP-rest_vatom359,LBP-rest_vatom360,LBP-rest_vatom361,LBP-rest_vatom362,LBP-rest_vatom363,LBP-rest_vatom364,LBP-rest_vatom365,LBP-rest_vatom366,LBP-rest_vatom367,LBP-rest_vatom368,LBP-rest_vatom369,LBP-rest_vatom370
The GROUP action with label LBP-rest_grp calculates somethingLBP-rest: =1328,1 =1328,3 =1328,6 =1328,8 =1328,9
LBP-rest_lowest: =LBP-rest
# --- End of included input ---
The LOWEST action with label LBP-rest_lowest calculates the following quantities: Quantity | Description |
LBP-rest_lowest.value | the highest of the input values |
u-wall_eRMSD_start: ...
=eRMSD_start =0.6 =5000.0
...
The UPPER_WALLS action with label u-wall_eRMSD_start calculates the following quantities: Quantity | Description |
u-wall_eRMSD_start.bias | the instantaneous value of the bias potential |
u-wall_eRMSD_start.force2 | the instantaneous value of the squared force due to this bias potential |
l-wall_LBP-rest: ...
=LBP-rest.lowest =0.8 =5000.0 =2 =1 =0
...
The LOWER_WALLS action with label l-wall_LBP-rest calculates the following quantities: Quantity | Description |
l-wall_LBP-rest.bias | the instantaneous value of the bias potential |
l-wall_LBP-rest.force2 | the instantaneous value of the squared force due to this bias potential |
u-wall_d-3: ...
=d-3 =1.0 =50.0
...
The UPPER_WALLS action with label u-wall_d-3 calculates the following quantities: Quantity | Description |
u-wall_d-3.bias | the instantaneous value of the bias potential |
u-wall_d-3.force2 | the instantaneous value of the squared force due to this bias potential |
metad: ...
=d-3 =298.16 =5 =500 =1.0 =0.02
=0.01 =50.0 =HILLS_SRP-motif_BzCN
...
The METAD action with label metad calculates the following quantities: Quantity | Description |
metad.bias | the instantaneous value of the bias potential |
=d-3,eRMSD_start,LBP-rest.lowest,metad.bias =10 =COLVAR_SRP-motif_BzCN
=u-wall_d-3.bias,l-wall_LBP-rest.bias,u-wall_eRMSD_start.bias =10 =RESTR_BIAS_SRP-motif_BzCN