Project ID: plumID:19.018
Source: plumed_excitedstates.dat
Originally used with PLUMED version: 2.3
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART

WHOLEMOLECULES STRIDE=1 ENTITY0=1-107
T1:  TORSION ATOMS=4,3,36,37
T2:  TORSION ATOMS=58,57,25,26
T3:    TORSION ATOMS=79,78,46,47


METAD ARG=T3 SIGMA=0.2 HEIGHT=1.2 PACE=500 FILE=HILLS_0.00 BIASFACTOR=25.0 TEMP=300.0 GRID_MIN=-pi GRID_MAX=pi

# this the lambda value for current window
lambda: CONSTANT VALUE=0.00

# first we define V0
MATHEVAL ...
 LABEL=V0 ARG=T3 VAR=x
 FUNC=13.68-0.057*cos(x-pi)-48.06*(cos(x-pi))^2+0.17*(cos(x-pi))^3+42.2*(cos(x-pi))^4-0.0809*(cos(x-pi))^5
 PERIODIC=NO
... MATHEVAL

# then V1
MATHEVAL ...
 LABEL=V1 ARG=T3 VAR=x
 FUNC=341.-0.463*cos(x-pi)-92.73*(cos(x-pi))^2+1.23*(cos(x-pi))^3+55.6*(cos(x-pi))^4-0.803*(cos(x-pi))^5
 PERIODIC=NO
... MATHEVAL

# This is Vlambda for current window
Vlambda: MATHEVAL ARG=V0,V1,lambda VAR=x,y,z FUNC=(1.0-z)*x+z*y PERIODIC=NO

# These are Vlambda for nearest neighbors
Vlambdap: MATHEVAL ARG=V0,V1,lambda VAR=x,y,z FUNC=(1.0-z-0.02)*x+(z+0.02)*y PERIODIC=NO
Vlambdam: MATHEVAL ARG=V0,V1,lambda VAR=x,y,z FUNC=(1.0-z+0.02)*x+(z-0.02)*y PERIODIC=NO

# activate Vlambda bias for current window
Vlbias: BIASVALUE ARG=Vlambda

# print out useful stuff
PRINT ARG=T3,Vlambdam,Vlambda,Vlambdap,T1,T2 STRIDE=500 FILE=COLVAR_0.00