Zobrazeno 1 - 10
of 13
pro vyhledávání: '"M. Eric Irrgang"'
Publikováno v:
PLoS Computational Biology, Vol 18, Iss 2, p e1009835 (2022)
Gmxapi provides an integrated, native Python API for both standard and advanced molecular dynamics simulations in GROMACS. The Python interface permits multiple levels of integration with the core GROMACS libraries, and legacy support is provided via
Externí odkaz:
https://doaj.org/article/ca90c90845eb4ff98837c3e4e76b4672
Autor:
Abraham, Mark, Alekseenko, Andrey, Bergh, Cathrine, Blau, Christian, Briand, Eliane, Doijade, Mahesh, Fleischmann, Stefan, Gapsys, Vytautas, Gaurav Garg, Gorelov, Sergey, Gouaillardet, Gilles, Gray, Alan, M. Eric Irrgang, Jalalypour, Farzaneh, Jordan, Joe, Junghans, Christoph, Prashanth Kanduri, Keller, Sebastian, Kutzner, Carsten, Lemkul, Justin A., Lundborg, Magnus, Merz, Pascal, Miletić, Vedran, Morozov, Dmitry, Páll, Szilárd, Schulz, Roland, Shirts, Michael, Shvetsov, Alexey, Soproni, Bálint, Van Der Spoel, David, Turner, Philip, Uphoff, Carsten, Villa, Alessandra, Wingbermühle, Sebastian, Zhmurov, Artem, Bauer, Paul, Hess, Berk, Lindahl, Erik
Full documentation for the GROMACS 2023.2 release version.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dec6eda7d913ed293334707a4b9ab7c
Autor:
Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Eliane Briand, Mahesh Doijade, Stefan Fleischmann, Vytautas Gapsys, Gaurav Garg, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Sebastian Keller, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Szilárd Páll, Roland Schulz, Michael Shirts, Alexey Shvetsov, Bálint Soproni, David van der Spoel, Philip Turner, Carsten Uphoff, Alessandra Villa, Sebastian Wingbermühle, Artem Zhmurov, Paul Bauer, Berk Hess, Erik Lindahl
Full documentation for the GROMACS 2023.1 release version.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d039b18159e427c813181695d764b9a
Gmxapi provides an integrated, native Python API for both standard and advanced molecular dynamics simulations in GROMACS. The Python interface permits multiple levels of integration with the core GROMACS libraries, and legacy support is provided via
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97c64e9c069b69fbac0ec64b04491b04
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-469567
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-469567
Publikováno v:
Computer Physics Communications. 204:21-30
We design and implement HPMC, a scalable hard particle Monte Carlo simulation toolkit, and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees instead of cell
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4342eaaa86ae58839478022495b99707
https://doi.org/10.1016/j.cpc.2016.02.024
https://doi.org/10.1016/j.cpc.2016.02.024
gmxapi : a high-level interface for advanced control and extension of molecular dynamics simulations
Summary Molecular dynamics simulations have found use in a wide variety of biomolecular applications, from protein folding kinetics to computational drug design to refinement of molecular structures. Two areas where users and developers frequently ne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce411594599c147e278233f5cc0985ba
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-365010
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-365010
Publikováno v:
Langmuir : the ACS journal of surfaces and colloids. 33(42)
Hard polyhedra are a natural extension of the hard sphere model for simple fluids, but no general scheme exists for predicting the effect of shape on thermodynamic properties, even in fluids of moderate density. Only the second virial coefficient is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::867de245823d80917efb95ea81d296a7
https://pubmed.ncbi.nlm.nih.gov/28915732
https://pubmed.ncbi.nlm.nih.gov/28915732
Autor:
Michael Engel, Jun Chen, M. Eric Irrgang, Sharon C. Glotzer, Angang Dong, Christopher B. Murray, Xingchen Ye
Publikováno v:
Nature materials. 16(2)
Expanding the library of self-assembled superstructures provides insight into the behaviour of atomic crystals and supports the development of materials with mesoscale order. Here we build on recent findings of soft matter quasicrystals and report a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94b952718da8b420e7b6629e09c186ea
https://pubmed.ncbi.nlm.nih.gov/27669053
https://pubmed.ncbi.nlm.nih.gov/27669053
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