Project ID: plumID:19.028
Source: Lysozyme/round2/plumed.2.dat
Originally used with PLUMED version: 2.3
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

WHOLEMOLECULES ENTITY0=1-2881


lig: COM ATOMS=2870,2872,2874


d1: DISTANCE ATOMS=lig,1533
d2: DISTANCE ATOMS=lig,1716
d3: DISTANCE ATOMS=lig,2285
d4: DISTANCE ATOMS=lig,2005
d5: DISTANCE ATOMS=lig,1905
d6: DISTANCE ATOMS=lig,2239 
d7: DISTANCE ATOMS=lig,2424
d8: DISTANCE ATOMS=lig,2523

helix1: COM ATOMS=1416,1428,1452,1475,1501,1513,1533,1554,1566
helix2: COM ATOMS=1964,1980,1994,2005,2028,2052,2071,2094,2111
helix3: COM ATOMS=2176,2200,2212,2227,2239,2251,2271,2285,2308
helix4: COM ATOMS=2535,2559,2583,2603,2626,2642,2658,2678,2702

hd12: DISTANCE ATOMS=helix1,helix2
hd23: DISTANCE ATOMS=helix2,helix3
hd34: DISTANCE ATOMS=helix3,helix4


COMBINE LABEL=rc1 ARG=d1,d2,d3,d4,d5,d6,d7,d8,hd12,hd23,hd34  POWERS=1,1,1,1,1,1,1,1,1,1,1 COEFFICIENTS=-0.24184742797183606,-0.18979446447575038,0.30815019411555283,-0.22502483535326306,0.047142102936704726,0.1788708396613595,-0.21220396475862427,-0.35463776722562945,-0.11036762633847245,0.13131908514789475,0.7248819389103112 PERIODIC=NO




EXTERNAL ARG=rc1 FILE=static_bias.2.txt LABEL=external1


PRINT ARG=d1,d2,d3,d4,d5,d6,d7,d8,hd12,hd23,hd34,rc1,external1.bias STRIDE=1 FILE=benzene_Lyso_T298_2