Hello everyone,
I am trying to estimate
quantum free energy barrier for an isomerization process using i-pi and
plumed. The barrier height for the reaction is around 25 kcal/mol(~105
kJ/mol). So i am using the following plumed input.
# default units are LENGTH=nm ENERGY=kJ/mol TIME=ps
#MOLINFO STRUCTURE=rctnt_E.xyz
q: TORSION ATOMS=4,9,7,8 #H5-N3-C1-N2
mtd: METAD ARG=q PACE=20 SIGMA=0.35 HEIGHT=80.00 FILE=plumed/HILLS BIASFACTOR=100 TEMP=300 GRID_MIN=-pi GRID_MAX=pi
PRINT ARG=q STRIDE=1 FILE=plumed/COLVAR
FLUSH STRIDE=1
I am applying a
bias on the required dihederal(RC).The system is diffusing between the
two barriers as expected - but when i plot the free energy profile one
of the wells is deeper than other depending on which well the system is
in at the time of plotting the profile(whereas both are isoenergetic).
so there is no convergence instead the profile keeps shifting between making one of these two minima deeper.
Is there something wrong with the way I am doing the things? I am plotting fes like this
plumed sum_hills --min -pi --max pi --bin 101 --stride 100 --mintozero --hills plumed/HILLS > fes.dat
Thanks for the help
Regards,
Sriram