Project ID: plumID:19.057
Source: plumed-main.dat
Originally used with PLUMED version: 2.6
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

MOLINFO STRUCTURE=aacgmodel.pdb
WHOLEMOLECULES ENTITY0=1-2473

### BEADS DEFINITION
INCLUDE FILE=plumed-beads.dat 


### METADYNAMICS
#
# CV DEFINITION
INCLUDE FILE=plumed-cv.dat
# PB-METAD
PBMETAD ...
 	#GRID_RFILES=../GRID.cv1,../GRID.cv2,../GRID.hyd,../GRID.pol  
	ARG=cv1,cv2,hyd,pol
	ADAPTIVE=DIFF SIGMA=2000	
	SIGMA_MIN=0.01,0.01,0.01,0.05
	HEIGHT=1.0
	PACE=200
	BIASFACTOR=30
	LABEL=pb
	GRID_MIN=-0.6,-1.2,0,0        
        GRID_MAX=2.1,1.5,800,800
	WALKERS_MPI
	GRID_WSTRIDE=5000000
	GRID_WFILES=GRID.cv1,GRID.cv2,GRID.hyd,GRID.pol
... PBMETAD


### METAINFERENCE
INCLUDE FILE=plumed-saxsCG.dat
saxsbias: BIASVALUE ARG=(saxsdata\.score) STRIDE=10 

### MONITOR
# SAXS-AA
INCLUDE FILE=plumed-saxsAA.dat
# ENSEMBLE AND STATISTICS
ens: ENSEMBLE ARG=(saxsdata\.q-.*),(saxsallatom\.q-.*),pb.bias REWEIGHT
statsaxs: STATS ARG=(ens\.saxsdata\.q-.*) PARARG=(saxsdata\.exp-.*)
statsaa: STATS ARG=(ens\.saxsallatom\.q-.*) PARARG=(saxsallatom\.exp-.*)

### PRINT
PRINT ARG=(saxsdata\.score),(saxsdata\.biasDer),(saxsdata\.weight),(saxsdata\.scale),(saxsdata\.acceptScale),(saxsdata\.acceptSigma),(saxsdata\.sigma.*) STRIDE=500 FILE=BAYES.SAXS
PRINT ARG=statsaxs.*,(ens\.saxsdata\.q-.*) STRIDE=1000 FILE=ST.SAXS
PRINT ARG=(saxsdata\.q-.*) STRIDE=1000 FILE=QVAL
PRINT ARG=statsaa.*,(ens\.saxsallatom\.q-.*) STRIDE=1000 FILE=ST.SAXSAA
PRINT ARG=(saxsallatom\.q-.*) STRIDE=1000 FILE=QVALAA
PRINT ARG=cv1,cv2,hyd,pol,pb.bias STRIDE=500 FILE=CVS

ENDPLUMED