INVESTIGADORES
SOBA Alejandro
artículos
Título:
An efficient implementation of a QM-MM method in
Autor/es:
CARLOS F. SANZ-NAVARRO; ROGELI GRIMA; ALBERTO GARCIA; EDGAR A. BEA; ALEJANDRO SOBA; JOSE M. CELA; PABLO ORDEJÓN
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2011 vol. 128 p. 825 - 833
ISSN:
1432-881X
Resumen:
We present the major features of a new
implementation of a QM-MM method that uses the
DFT code Siesta to treat the quantum mechanical
subsystem and the AMBER force field to deal with
the classical part. The computation of the electrostatic
interaction has been completely revamped to treat
periodic boundary conditions exactly, using a real-space
grid that encompasses the whole system. Additionally,
we present a new parallelization of the Siesta grid
operations which provides near-perfect load-balancing
for all the relevant operations and achieves a much
better scalability, which is important for efficient
massive QM-MM calculations in which the grid can
potentially be very large.Siesta to treat the quantum mechanical
subsystem and the AMBER force field to deal with
the classical part. The computation of the electrostatic
interaction has been completely revamped to treat
periodic boundary conditions exactly, using a real-space
grid that encompasses the whole system. Additionally,
we present a new parallelization of the Siesta grid
operations which provides near-perfect load-balancing
for all the relevant operations and achieves a much
better scalability, which is important for efficient
massive QM-MM calculations in which the grid can
potentially be very large.Siesta grid
operations which provides near-perfect load-balancing
for all the relevant operations and achieves a much
better scalability, which is important for efficient
massive QM-MM calculations in which the grid can
potentially be very large.