Project ID: plumID:20.007
Source: double/plumed.dat
Originally used with PLUMED version: 2.4.2
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART
WHOLEMOLECULES ENTITY0=1-2640

d686_1739: DISTANCE ATOMS=686,1739
d1834_1853: DISTANCE ATOMS=1834,1853
d1732_1739: DISTANCE ATOMS=1732,1739
d1755_1765: DISTANCE ATOMS=1755,1765
d1823_1834: DISTANCE ATOMS=1823,1834
d1765_1823: DISTANCE ATOMS=1765,1823
d1809_1877: DISTANCE ATOMS=1809,1877
d1187_1739: DISTANCE ATOMS=1187,1739
d1877_1894: DISTANCE ATOMS=1877,1894
d1853_1947: DISTANCE ATOMS=1853,1947

psi: TORSION ATOMS=1773,1775,1791,1793
dist: DISTANCE ATOMS=1772,1822 # A1130-S117H

rmsd: RMSD REFERENCE=rmsd.pdb TYPE=OPTIMAL

COMBINE ...
LABEL=rc1 
ARG=d686_1739,d1834_1853,d1732_1739,d1755_1765,d1823_1834,d1765_1823,d1809_1877,d1187_1739,d1877_1894,d1853_1947 
COEFFICIENTS=0.135,-0.343,0.432,0.348,-0.377,0.162,-0.138,0.294,0.527,-0.070
PERIODIC=NO
... COMBINE

COMBINE ...
LABEL=rc2 
ARG=d686_1739,d1834_1853,d1732_1739,d1755_1765,d1823_1834,d1765_1823,d1809_1877,d1187_1739,d1877_1894,d1853_1947 
COEFFICIENTS=-0.075,-0.226,0.758,0.083,-0.326,0.247,-0.173,-0.137,0.194,0.330
PERIODIC=NO
... COMBINE


METAD ...
LABEL=metad
ARG=rc1,rc2
PACE=500
HEIGHT=1.5
SIGMA=0.021,0.014
BIASFACTOR=10.0
TEMP=300.0
... METAD

UPPER_WALLS ARG=rmsd AT=.4 KAPPA=10000.0 EXP=4 EPS=1 OFFSET=0 LABEL=uwall

PRINT ARG=d686_1739,d1834_1853,d1732_1739,d1755_1765,d1823_1834,d1765_1823,d1809_1877,d1187_1739,d1877_1894,d1853_1947,rc1,rc2,psi,dist,rmsd,uwall.bias,metad.bias STRIDE=1 FILE=COLVAR_full