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:
‐ NVT
simulaLons
with
extremely
disconLnuous
potenLal1
‐ capability
of
linear
scaling
with
system
size
for
nQM
methodology1
‐ QM/MM
linear
scaling
within
serial
and
parallel
implementaLon
of
AMolDC
1.
J.
Chem.
Theory
Comput.,
2010,
6,
18.
1.2e+05 Wall time 1e+05
H2
NVT
QM/MM
simulaLon
400
atm,
1000K
Time (Sec)
80000
60000
40000
20000
0
0
20
40
60
80
100 120 140 Number of Atoms
160
180
200
Serial
HF/6‐31g**/ReaxFF
220
Parallel
HF/cc‐pVTZ/ReaxFF
