Add to ORKGWe present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird [J. Comp. Phys., 151, (1999)]. This Nos'e-Poincar'e-Andersen (NPA) formulation has advantages over the Nos'e-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a Generalized Leapfrog Algorithm and the method is easy to implement, symplectic, explicit and time reversible. To demonstrate the stability of the method we show results for test s...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose-Hoover thermostat...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nosé–Hoover thermostat...
In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the c...
This is the publisher's version, also available electronically from http://scitation.aip.org/content...
This is the publisher's version, also available electronically from http://scitation.aip.org/content...
We show that Nos'e's thermostat can be given a mechanical formulation (with Hamiltonian ha...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose barostat, which g...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Noseacute barostat, wh...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Noseacute barostat, wh...
The well-established molecular dynamics simulation methods for constant-NPT ensemble systems such as...
In the present work we introduce a simple, Nose-Hoover style isothermal-isobaric molecular dynamics ...
In the present work we introduce a simple, Nose-Hoover style isothermal-isobaric molecular dynamics ...
This is the publisher's version, also available electronically from http://journals.aps.org/pre/abst...
This is the publisher's version, also available electronically from http://journals.aps.org/pre/abst...
In this paper we write down equations of motion (following the approach pioneered by Hoover) for an ...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose-Hoover thermostat...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nosé–Hoover thermostat...
In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the c...
This is the publisher's version, also available electronically from http://scitation.aip.org/content...
This is the publisher's version, also available electronically from http://scitation.aip.org/content...
We show that Nos'e's thermostat can be given a mechanical formulation (with Hamiltonian ha...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose barostat, which g...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Noseacute barostat, wh...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Noseacute barostat, wh...
The well-established molecular dynamics simulation methods for constant-NPT ensemble systems such as...
In the present work we introduce a simple, Nose-Hoover style isothermal-isobaric molecular dynamics ...
In the present work we introduce a simple, Nose-Hoover style isothermal-isobaric molecular dynamics ...
This is the publisher's version, also available electronically from http://journals.aps.org/pre/abst...
This is the publisher's version, also available electronically from http://journals.aps.org/pre/abst...
In this paper we write down equations of motion (following the approach pioneered by Hoover) for an ...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose-Hoover thermostat...
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nosé–Hoover thermostat...
In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the c...