Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Mohammad Soroush Barhaghi"'
Autor:
Younes Nejahi, Mohammad Soroush Barhaghi, Jason Mick, Brock Jackman, Kamel Rushaidat, Yuanzhe Li, Loren Schwiebert, Jeffrey Potoff
Publikováno v:
SoftwareX, Vol 9, Iss , Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Externí odkaz:
https://doaj.org/article/4a046e4bbe4a43049a620b38eaf49482
Publikováno v:
SoftwareX, Vol 13, Iss , Pp 100627- (2021)
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-
Externí odkaz:
https://doaj.org/article/5417a4ef5dc749c8b45ae0a5d291be6e
Autor:
Mohammad Soroush Barhaghi, Brad Crawford, Gregory Schwing, David J. Hardy, John E. Stone, Loren Schwiebert, Jeffrey Potoff, Emad Tajkhorshid
Publikováno v:
Journal of Chemical Theory and Computation. 18:4983-4994
py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC and generates coherent thermodynamic properties and trajectories for anal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dfa21db5a28cc095e820da415bcaefa
https://doi.org/10.1021/acs.jctc.1c00911
https://doi.org/10.1021/acs.jctc.1c00911
Publikováno v:
Molecular Physics. 117:3827-3839
In order to understand the role of fluorination on the interactions and partitioning of alcohols in aqueous and organic environments, isobaric-isothermal ensemble Monte Carlo simulations are used to determine environmental predictors, such as free en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c01322da3b41ea687b83881ab07b87f1
https://doi.org/10.1080/00268976.2019.1669837
https://doi.org/10.1080/00268976.2019.1669837
Publikováno v:
Fluid Phase Equilibria. 486:106-118
The molecular exchange Monte Carlo (MEMC) method is extended to Gibbs ensemble Monte Carlo (GEMC). The utility of the MEMC method is demonstrated through the calculation of the free energies of transfer of n-alkanes from vapor into liquid 1-octanol,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15b473229523e479435646d6f39e8924
https://doi.org/10.1016/j.fluid.2018.12.032
https://doi.org/10.1016/j.fluid.2018.12.032
Publikováno v:
Journal of Chemical & Engineering Data. 64:3701-3717
Histogram reweighting (HR) is a standard approach for converting grand canonical Monte Carlo (GCMC) simulation output into vapor–liquid coexistence properties (saturated liquid density, ρliqsat, sa...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad0ddeb37c3699089dbded87466aa82d
https://doi.org/10.1021/acs.jced.8b01232
https://doi.org/10.1021/acs.jced.8b01232
Autor:
Brock Jackman, Younes Nejahi, Kamel Rushaidat, Jeffrey J. Potoff, Loren Schwiebert, Mohammad Soroush Barhaghi, Yuanzhe Li, Jason R. Mick
Publikováno v:
SoftwareX, Vol 9, Iss, Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70cddce421ba51bb47a8e0c4b98fce4e
http://www.sciencedirect.com/science/article/pii/S2352711018301171
http://www.sciencedirect.com/science/article/pii/S2352711018301171
Autor:
Gregory Schwing, Younes Nejahi, Mohammad Soroush Barhaghi, Loren Schwiebert, Jeffrey J. Potoff
Publikováno v:
SoftwareX, Vol 13, Iss, Pp 100627-(2021)
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ffaa62ab190f4b279f65f0a8d5fc322
https://doi.org/10.1016/j.softx.2020.100627
https://doi.org/10.1016/j.softx.2020.100627
Publikováno v:
Journal of Chemical & Engineering Data. 61:1625-1631
Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine saturated liquid and vapor densities, vapor pressures, heats of vaporization, and compressibility factors for radon-222 from the normal boiling point
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8093a2cc1c4bc6d04ef11f0f7283b40
https://doi.org/10.1021/acs.jced.5b01002
https://doi.org/10.1021/acs.jced.5b01002
A transferable united-atom force field, based on Mie potentials, is presented for alkynes. The performance of the optimised Mie potential parameters is assessed for 1-alkynes and 2-alkynes using grand canonical histogram-reweighting Monte Carlo simul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8e1be52e137b4b5994d618b8584d5cb
