Dear all,
Recentlty, I was using Plumed-2v.6 with Lammps to calculate the PMF. The coordination number is CV, both WT-meta and meta-eabf method were used. However, I found the PMF calculated from calculated from meta-eabf is not smooth as that from WT-meta. Here follows the input scripts of these method and the output PMF figures.
1. Could anyone tell me how to change meta-eabf parameters to make the PMF line smooth?
2. How to estimate the error in free-energies with meta-eabf method?
#=========================meta-eabf=================
DRR ...
LABEL=eabf
ARG=ncoord
FULLSAMPLES=500
GRID_MAX=1.1
GRID_MIN=0.0
GRID_SPACING=0.02
FRICTION=8.0
TEXTOUTPUT
OUTPUTFREQ=5000
HISTORYFREQ=100000
TAU=0.5
TEMP=673
...
METAD ...
LABEL=mtd
ARG=eabf.ncoord_fict
SIGMA=0.1
GRID_MAX=3.0
GRID_MIN=-0.2
GRID_SPACING=0.02
HEIGHT=0.6
PACE=1000
TEMP=673
BIASFACTOR=8
...
uwalls: UPPER_WALLS ARG=eabf.ncoord_fict AT=1.10 KAPPA=1000000
lwalls: LOWER_WALLS ARG=eabf.ncoord_fict AT=0.00 KAPPA=1000000
#===================================meta========================
METAD ...
LABEL=mtd
ARG=ncoord
SIGMA=0.1
GRID_MAX=2.0
GRID_MIN=0
GRID_SPACING=0.02
# GRID_BIN=50
HEIGHT=0.6
PACE=1000
TEMP=673
BIASFACTOR=20
CALC_RCT
RCT_USTRIDE=10
...
#==================================================================