The
Development
of
Accelerated
Quantum
Molecular
Dynamics
for
Complex
Gas‐Phase
Reac?ve
Systems
Michael
R.
Salazar,
Department
of
Chemistry,
Union
University,
Jackson,
TN
38305
A
suite
of
programs
called
Accelerated
Molecular
Dynamics
with
Chemistry
(AMolDC)
has
been
wriKen,
tested,
and
employed
in
order
to
perform
Lme‐dependent,
mulLlevel
QM/MM
simulaLons.
Demonstrated
results:
‐ Very
accurate
interpolaLons
for
very
large
and
diverse
chemical
systems
including
saturated
and
unsaturated
hydrocarbon
rings
and
chains
that
contain
a
variety
of
funcLonal
group
moiLes.
‐Integrated
interpolaLon
module
yields
orders
of
magnitude
reduced
computaLonal
costs
compared
to
parallel
QM
calculaLons.
H2O
H2O2
1
Methanol 0.1
1 NClose=9 NClose=25
NClose=9 NClose=15 NClose=25
0.0001
RMS Gradient Error (a.u.)
0.01
0.01
RMS Gradient Error (a.u.)
RMS Gradient Error (a.u.)
NClose=9 NClose=15 NClose=25
0.01
0.0001
0.001
0.0001 1e-06
1e+05
1e+07
1e+07
NClose=15 NClose=25 NClose=35 NClose=45
0.01
0.001
0.0001
1e+06
0.1
RMS Gradient Error (a.u.)
RMS Gradient Error (a.u.)
RMS Gradient Error (a.u.)
0.001
1e+06
10000 Grid Density
NClose=15 NClose=25 NClose=35
0.01
10000 1e+05 Grid Density
1000
2-ethylphenol
0.1 NClose=25 NClose=15
1000
100
Ethylbenzene
0.1
0.0001 100
1e-05 10
1e+06
defaults used
Ethanol
10000 Grid Density
first point
100
M OOLLDDEENN MM M M MOOOOLLLLDDDDEEEENNNN
1
defaults used
1e-06
1e+06
first point
10000 Grid Density
M OOLLDDEENN M M M M MMOOOOOLLLLLDDDDDEEEEENNNNN
defaults used
first point
100
M O LLLLLLD EEEEEEN M O D N M O D N M OO DD NN M M M O D N M O D N M O D N MO OLLLLD DEEEEN N
1
1000
10000
defaults used
first point
M OOOOLLLLDDDDEEEENNNN M M M M M MOOOLLLDDDEEENNN
1e+05 Grid Density
1e+06
1e+07
0.01
0.001
0.0001
1000
10000
1e+05 Grid Density
1e+06
1e+07
defaults used
first point
M OOLLDDEENN M M MM MOOOOLLLLDDDDEEEENNNN
defaults used
first point
M OOOOLLLLDDDDEEEENNNN M M M M M MOOOLLLDDDEEENNN
