Hello Community Members,
I am using Materials Studio 4.3. I want to run a molecular dynamics simulation in the presence of an external electric field, but can't find the way to do it.
Some posts suggest to modify the discover input file like
efield {{ 0 0 1e7 }}
After minimizing my structure, I get an input file. Is it the same file I need to modify in order to apply the electric filed????
I am posting my input file I tried to modify. Please help me on this issue.
Anant
#BIOSYM btcl 3
#
# Input File For Discover Generated By Materials Studio
# Input Client Model Document: C:\Users\user\Documents\Materials Studio Projects\Dimer7 Files\Documents\3D Atomistic.xsd
# Job: [EFD2N] - Dimer7 Disco Min
#
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
#
# Minimization Section:
minimize \
method = newton \
iteration_limit = 5000 \
sd \
convergence = 1000.0000000 \
line_search_precision = 0.5000000 \
cg \
convergence = 10.0000000 \
line_search_precision = 0.5000000 \
method = fletcher \
newton \
convergence = 0.1000000 \
line_search_precision = 0.5000000 \
max_atoms = 200 \
method = bfgs
#
efield {{ 0 0 1e7 }}
# Write coordinate file:
writeFile coordinate filename = .cor