Hi everyone,
I am doing a molecular dynamics simulation under the influence of a static external electric field, I dont know how to apply it.
I learn from stephen that electric field tools are implemented in a Tcl script, how to edit the script?Is it like below in Polyethylene.inp
#BIOSYM btcl 3
#
# Input File For Discover Generated By Materials Studio
# Input Client Model Document: E:\MS\example5 Files\Documents\Polyethylene.xsd
# Job: [saved] - Polyethylene Disco Dynamics
#
autoEcho off
#
# Begin Forcefield Section
begin forcefield = compass
#
# Nonbond section:
forcefield nonbond \
-separate_coulomb \
vdw \
summation_method = atom_based \
cutoff = 9.50 \
spline_width = 1.00 \
buffer_width = 0.50 \
coulomb \
dielectric_value = 1.0000
# End Forcefield Section
#
# Dynamics Section:
dynamics \
time = 300000.00 \
timestep = 1.00 \
initial_temperature = 450.00 \
ensemble = NVT \
temperature_control_method = velocity_scaling \
temperature_window = 15.00 \
temperature = 450.00 \
deviation = 5000.00 \
execute frequency = 5000.00 \
command = {print history}
efield {{ 5e9 0 0 }}
efield_off
just add "
efield {{ 5e9 0 0 }}
efield_off" in the last?
but the results are not different from those without the two sentences.
can you gave me some advices?
thanks
jordon