From ac0e6990ecbbe34b0e64d56f1937b4679e63e08d Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Mon, 18 Nov 2024 22:03:17 -0500 Subject: [PATCH] Remove BibTeX file and Endnote file containing single reference Modern versions of Endnote no longer support the format included, and the larger BibTeX file is more inclusive fix --- doc/ref_Fiorin_2013.bib | 59 --------------------------------------- doc/ref_Fiorin_2013.ciw | 62 ----------------------------------------- 2 files changed, 121 deletions(-) delete mode 100644 doc/ref_Fiorin_2013.bib delete mode 100644 doc/ref_Fiorin_2013.ciw diff --git a/doc/ref_Fiorin_2013.bib b/doc/ref_Fiorin_2013.bib deleted file mode 100644 index 235ef3b41..000000000 --- a/doc/ref_Fiorin_2013.bib +++ /dev/null @@ -1,59 +0,0 @@ -@article{Fiorin2013, -Author = {Fiorin, Giacomo and Klein, Michael L. and H\'enin, J\'er\^ome}, -Title = {Using collective variables to drive molecular dynamics simulations}, -Journal = {Molecular Physics}, -Year = {2013}, -Volume = {111}, -Number = {22-23, SI}, -Pages = {3345-3362}, -Month = {Dec 1}, -Abstract = {A software framework is introduced that facilitates the application of - biasing algorithms to collective variables of the type commonly employed - to drive massively parallel molecular dynamics (MD) simulations. The - modular framework that is presented enables one to combine existing - collective variables into new ones, and combine any chosen collective - variable with available biasing methods. The latter include the classic - time-dependent biases referred to as steered MD and targeted MD, the - temperature-accelerated MD algorithm, as well as the adaptive - free-energy biases called metadynamics and adaptive biasing force. The - present modular software is extensible, and portable between commonly - used MD simulation engines.}, -Publisher = {Taylor \& Francis Ltd}, -Address = {4 Park Square, Milton Park, Abingdon OX14 4RN, Oxon, England}, -Type = {Article}, -Language = {English}, -Affiliation = {Fiorin, G (Reprint Author), Temple Univ, Dept Chem, Philadelphia, PA 19122 USA. - Fiorin, Giacomo; Klein, Michael L., Temple Univ, Dept Chem, Philadelphia, PA 19122 USA. - Fiorin, Giacomo; Klein, Michael L., Temple Univ, Inst Computat Mol Sci, Philadelphia, PA 19122 USA. - Henin, Jerome, CNRS, Inst Biol Phys Chim, Lab Biochim Theor, Paris, France.}, -DOI = {10.1080/00268976.2013.813594}, -ISSN = {0026-8976}, -EISSN = {1362-3028}, -Keywords = {molecular dynamics simulation; collective variable; free-energy - calculation; adaptive bias; sampling}, -Keywords-Plus = {Free-Energy Calculations; Replica-Exchange Method; Force-Field; Reaction - Coordinate; Orthogonal Space; Efficient; Proteins; Quaternions; Systems; - Complex}, -Research-Areas = {Physics}, -Web-of-Science-Categories = {Physics, Atomic, Molecular \& Chemical}, -Author-Email = {giacomo.fiorin@temple.edu}, -ResearcherID-Numbers = {Henin, Jerome/A-7080-2008}, -ORCID-Numbers = {Henin, Jerome/0000-0003-2540-4098}, -Funding-Acknowledgement = {NSF {[}CHE-1212416]; NSF-XSEDE {[}TG-MCA93S020]; GENCI-CINES - {[}2012-076198]}, -Funding-Text = {The authors thank Klaus Schulten and James Phillips for their help in - extending NAMD, and Christopher Harrison and Christophe Chipot for many - constructive discussions. Axel Kohlmeyer is gratefully acknowledged for - linking the software with LAMMPS, and Li Li for contributing the - well-tempered metadynamics feature. Finally, we are indebted to the - hundreds of users of the colvars module, whose feedback continues to be - instrumental to the functionality and robustness of the software since - its initial release. Part of this work was supported by NSF grant - CHE-1212416. Access to supercomputing resources was provided by the - NSF-XSEDE program (allocation TG-MCA93S020) and the GENCI-CINES program - (grant number 2012-076198).}, -Journal-ISO = {Mol. Phys.}, -Doc-Delivery-Number = {256GB}, -Unique-ID = {ISI:000327296600006}, -} - diff --git a/doc/ref_Fiorin_2013.ciw b/doc/ref_Fiorin_2013.ciw deleted file mode 100644 index 611463b4a..000000000 --- a/doc/ref_Fiorin_2013.ciw +++ /dev/null @@ -1,62 +0,0 @@ -FN Thomson Reuters Web of Science (TM) -VR 1.0 -PT J -AU Fiorin, G - Klein, ML - Henin, J -AF Fiorin, Giacomo - Klein, Michael L. - Henin, Jerome -TI Using collective variables to drive molecular dynamics simulations -SO MOLECULAR PHYSICS -LA English -DT Article -DE molecular dynamics simulation; collective variable; free-energy - calculation; adaptive bias; sampling -ID FREE-ENERGY CALCULATIONS; REPLICA-EXCHANGE METHOD; FORCE-FIELD; REACTION - COORDINATE; ORTHOGONAL SPACE; EFFICIENT; PROTEINS; QUATERNIONS; SYSTEMS; - COMPLEX -AB A software framework is introduced that facilitates the application of biasing algorithms to collective variables of the type commonly employed to drive massively parallel molecular dynamics (MD) simulations. The modular framework that is presented enables one to combine existing collective variables into new ones, and combine any chosen collective variable with available biasing methods. The latter include the classic time-dependent biases referred to as steered MD and targeted MD, the temperature-accelerated MD algorithm, as well as the adaptive free-energy biases called metadynamics and adaptive biasing force. The present modular software is extensible, and portable between commonly used MD simulation engines. -C1 [Fiorin, Giacomo; Klein, Michael L.] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA. - [Fiorin, Giacomo; Klein, Michael L.] Temple Univ, Inst Computat Mol Sci, Philadelphia, PA 19122 USA. - [Henin, Jerome] CNRS, Inst Biol Phys Chim, Lab Biochim Theor, Paris, France. -RP Fiorin, G (reprint author), Temple Univ, Dept Chem, Philadelphia, PA 19122 USA. -EM giacomo.fiorin@temple.edu -RI Henin, Jerome/A-7080-2008 -OI Henin, Jerome/0000-0003-2540-4098 -FU NSF [CHE-1212416]; NSF-XSEDE [TG-MCA93S020]; GENCI-CINES [2012-076198] -FX The authors thank Klaus Schulten and James Phillips for their help in - extending NAMD, and Christopher Harrison and Christophe Chipot for many - constructive discussions. Axel Kohlmeyer is gratefully acknowledged for - linking the software with LAMMPS, and Li Li for contributing the - well-tempered metadynamics feature. Finally, we are indebted to the - hundreds of users of the colvars module, whose feedback continues to be - instrumental to the functionality and robustness of the software since - its initial release. Part of this work was supported by NSF grant - CHE-1212416. Access to supercomputing resources was provided by the - NSF-XSEDE program (allocation TG-MCA93S020) and the GENCI-CINES program - (grant number 2012-076198). -NR 75 -PU TAYLOR & FRANCIS LTD -PI ABINGDON -PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND -SN 0026-8976 -EI 1362-3028 -J9 MOL PHYS -JI Mol. Phys. -PD DEC 1 -PY 2013 -VL 111 -IS 22-23 -SI SI -BP 3345 -EP 3362 -DI 10.1080/00268976.2013.813594 -PG 18 -WC Physics, Atomic, Molecular & Chemical -SC Physics -GA 256GB -UT WOS:000327296600006 -ER - -EF