Project ID: plumID:19.002
Source: EMMI-STRA6/PRODUCTION/plumed.dat
Originally used with PLUMED version: 2.6-dev
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

# read reference pdb file
MOLINFO STRUCTURE=conf_emin_aligned.pdb

# define heavy atoms group
pro-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H

# create emmi score
emmi: EMMI NOPBC SIGMA_MIN=0.025 TEMP=300.0 NL_STRIDE=100 NL_CUTOFF=0.01 NOISETYPE=MARGINAL RESOLUTION=0.1 GMM_FILE=emd_8315_0.03_PLUMED.dat ATOMS=pro-h

# add as bias 
emr: BIASVALUE ARG=emmi.scoreb STRIDE=2

# print useful stuff
PRINT ARG=emr.* FILE=COLVAR STRIDE=200 FMT=%30.10f