TY - JOUR
T1 - A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces
AU - Di Pierro, Michele
AU - Elber, Ron
AU - Leimkuhler, Benedict
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/12/8
Y1 - 2015/12/8
N2 - We present an algorithm termed COMPEL (COnstant Molecular Pressure with Ewald sum for Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines novel features recently proposed in the literature to obtain a highly efficient and accurate numerical integrator. COMPEL exploits the concepts of molecular pressure, rapid stochastic relaxation to equilibrium, exact calculation of the contribution to the pressure of long-range nonbonded forces with Ewald summation, and the use of Trotter expansion to generate a robust, highly stable, symmetric, and accurate algorithm. Explicit implementation in the MOIL program and illustrative numerical examples are discussed.
AB - We present an algorithm termed COMPEL (COnstant Molecular Pressure with Ewald sum for Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines novel features recently proposed in the literature to obtain a highly efficient and accurate numerical integrator. COMPEL exploits the concepts of molecular pressure, rapid stochastic relaxation to equilibrium, exact calculation of the contribution to the pressure of long-range nonbonded forces with Ewald summation, and the use of Trotter expansion to generate a robust, highly stable, symmetric, and accurate algorithm. Explicit implementation in the MOIL program and illustrative numerical examples are discussed.
UR - http://www.scopus.com/inward/record.url?scp=84949638342&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.5b00648
DO - 10.1021/acs.jctc.5b00648
M3 - Article
C2 - 26616351
AN - SCOPUS:84949638342
SN - 1549-9618
VL - 11
SP - 5624
EP - 5637
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 12
ER -