期刊名称：MOLECULAR SIMULATION
 期刊简介(About the journal)
投稿须知(Instructions to Authors)
编辑部信息(Editorial Board)
About the journal
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Molecular Simulation
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation (including informatics, theoretical and experimental work).
Molecular Simulation exists to bring together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology and biochemistry, chemistry, chemical engineering, materials AND NANOMATERIALS, medicine, physics and information science. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. |
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Molecular Simulation is of interest to all researchers using or developing simulation methods (for example those based on statistical mechanics) and to those experimentalists, theorists and information scientists who wish to use simulation data or address a simulation audience.
This journal is abstracted and indexed within the ISI science citation index.
Instructions to Authors
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INTRODUCTION
It is essential that authors prepare their manuscripts according to established specifications. The effectiveness of the search capabilities offered by electronic delivery will depend upon the care used by authors in preparing their manuscripts. Therefore, contributors are strongly encouraged to read these instructions carefully before preparing a manuscript for submission, and to check the manuscript for compliance with these notes before submitting it for publication.
MANUSCRIPTS
Papers should be typed with double spacing and wide (3 cm) margins on good quality paper, and submitted in triplicate to either the Editor-in-Chief; Prof. N. Quirke, Department of Chemistry, Imperial College, London SW7 2AZ, UK, or to one of the Regional Editors: Prof. E. K. Gubbins, North Carolina state University, Department of Chemical Engineering, 113 Riddick Labs, Raleigh, NC 27695-7905, USA; Prof. J. N. Onuchic, Department of Physics 0319, 7226 Urey Hall, University of California at San Diego, 9500 Gilman Drive, La Jolla, California 92093-0319, USA or Prof. A. Fuchs, Universit?de Paris Sud, Laboratoire de Chemie Physique des Materiaux Amorphes, CNRS, B鈚iment 490, F-91405 Orsay Cedex, France. Submission of a paper to Molecular Simulation will be taken to imply that it represents original work not previously published, that it is not being considered elsewhere for publication, and that if accepted for publication it will not be published elsewhere in the same form, in any language, without the consent of editors and publisher. It is a condition of acceptance by the editor of a typescript for publication that the publishers acquire automatically the copyright in the typescript through- out the world.
Language: English language is preferred, but French or German papers will be accepted if an English summary of 200 - 300 words is also supplied.
Abstract: Each paper requires an abstract of 100 - 150 words summarizing the significant coverage and findings. Non-English papers should have a similar abstract in the language, but must also contain an English-language abstract of 200 - 300 words.
Keywords: Each paper must have three to six keywords. American Chemical Society Classification Codes: In addition to Keywords, authors are encouraged to provide three to six classification codes from the ACS classification system.
Text Headings: All headings in the text should be set over to the left-hand margin, and the text should begin on the next line. The style for first, second and third level headings should be as in the examples:
FIRST LEVEL HEADINGS
Second Level Text Headings
Third level text headings
Special Appendix: Papers reporting results from molecular simulations are required to include an appendix setting out the details of the methodology employed. The purpose of such an appendix is to ensure complete documentation of the reported calculations. The appendix would normally contain the following: (a) the Hamiltonian (s) used, or the explicit equations of motion in cases where a Hamiltonian does not pertain (also to be included here are values for intermolecular potential parameters); (b) the algorithm used in implementing the simulation on a computer; (c) expressions used in evaluating properties and procedures used in averaging the simulation data for those properties; (d) results of checks undertaken to validate the simulation (examples of such checks are variations in conserved variables, comparisons with previously published work, equilibration procedures, and methods employed for ascertaining statistical precision); (e) other details of the calculations, such as the number of molecules used, the duration of runs, and initial conditions.
The exact form of this appendix is left to the discretion of the authors; it should be concise but complete. For example, much of the documentary detail may be readily presented in tabular form. In some papers portions of these details would appear more appropriately in the body of the paper, rather than in an appendix. In those cases, of course, repetitious portions of the appendix should be omitted. This may occur typically in papers primarily reporting new methodology.
Preliminary Communications: To facilitate the quick reporting of significant but preliminary results, short contributions may be accepted which contain less detail than full papers. These will be labelled `Preliminary Communications' and restricted to no more than five printed pages, to include all figures and references. The abstract should contain less than 150 words and no appendices will be accepted. To ensure rapid publication, proofs of Preliminary Communications will be corrected by the editor.
Notes: Where a result is complete, but does not warrant a full paper nor constitute a Preliminary Communication, it may be published as a Note. Any Note will be without abstract or appendices, but will include key words. Notes should not exceed 2 printed pages (approximately 900 words) in length.
FIGURES
All figures should be numbered with consecutive arabic numbers, have descriptive captions, and be mentioned in the text. Keep figures separate form the text, but indicate an approximate position for each in the margin.
Preparation: Figures submitted must be of a high standard for direct reproduction. Line drawings should be prepared in black (India) ink on white paper or on tracing cloth, with all lettering and symbols included. Alternatively, good sharp photoprints ("glossies") are acceptable. Photographs intended for halftone reproduction must be good glossy original prints, of maximum contrast. Clearly label each figure with author's name and figure number; indicate "top" where this is not obvious. Redrawing or retouching of unusable figures will be charged to authors.
Size: The preferred width of submitted line drawings is 20 to 23 cm with capital lettering 4 mm high, to accommodate reduction to single-column width. Photographs for halftone reproduction should be about twice the desired size.
Colour pages: There are a limited number of colour pages within the annual page allowance. However, authors should restrict their use of colour to situations where it is necessary on scientific, and not merely cosmetic, grounds. In addition, authors may pay to publish colour illustrations, but please consult the publisher regarding cost before submission.
EQUATIONS AND FORMULAE
Mathematical: Mathematical equations should preferably be typewritten, with subscripts and superscripts clearly shown. It is helpful to identify unusual or ambiguous symbols in the margin when they first occur. To simplify typesetting, please use: (1) the "exp" form of complex exponential functions; (2) fractional exponents instead of root signs; and (3) the solidus (/) to simplify fractions - e.g. 3/4, exp x 1/2.
Chemical: Ring formulae, and other complex chemical matter, are extremely difficult to type- set. Please, therefore, supply reproducible artwork for equations containing such chemistry. Long reaction sequences should be designated as "Schemes" and treated like figures; i.e. keep artwork separate from the text, indicate in the margin an appropriate position, and supply a separate list of scheme captions. Where necessary, individual chemical formulae can be identified with bold arabic numbers. Chemical equations referred to in the text should be indicated with arabic numbers set over to the right in parentheses. Marking: Where chemistry is straightforward and can be set (e.g., single line formulae), please help the typesetter by distinguishing between e.g., double bonds and equal signs, and single bonds and hyphens, where there is ambiguity. The typesetter finds it extremely difficult to identify which symbols should be set in roman (upright) or italic or bold type, especially where the paper contains both mathematics and chemistry. Therefore, please underline all mathematical symbols to be set italic and put a wavy line under bold symbols. Other letters not marked will be set in roman type.
TABLES
Number tables consecutively with roman numerals, and give each a clear descriptive caption at the top. Avoid the use of vertical rules in tables. Indicate in the margin where the typesetter should place tables.
MEASUREMENTS AND UNITS
Measurements and units should be expressed with their exact abbreviations in metric Sl units. However, the Angstrom unit (1 W = 0.1nm) is acceptable. For further details consult BSI 5775 Quantities, Units and Symbols, available from the British Standards Institution, Linford Wood, Milton Keynes, MK14 6LE, England.
REFERENCES AND NOTES
References and notes are indicated in the text by consecutive arabic numerals contained in brackets [ ]. The full list of references and notes should be collected in numerical order and presented at the end of the text. Journal titles may be given in full or abbreviated to conform to Physics Abstracts. The form for literature citations should be as in the examples:
[1] B. J. Alder and T. E. Wainwright, "Studies in molecular dynamics. 1. General method", J. Chem. Phys., 31, 459 (1959).
[2] W. W. Wood "Monte Carlo studies of simple liquid models", in Physics of Simple Liquids, H. N. V. Temperley, J. S. Rowlinson and G. S. Rushbrooke, eds. North-Holland, Amsterdam, 1968, ch. 5 1939, pp 8 - 10.
NB Authors must check that reference details are correct and complete; otherwise the references are useless.
It is assumed that with the development of the World Wide Web (WWW), authors and/or the publisher will propose distribution of articles or parts of articles on the WWW. If the author knows the HTTP address of a referenced article on the WWW, this information should be added at the end of the reference. Please use the following style:
[www http://www.blouk. com/article.html]
where http://www.blouk. com/article.html is the HTTP address.
FOOTNOTES
Authors are encouraged to minimize the use of footnotes. A footnote may include the designation of a corresponding author of the paper, current address information for an author (if different from that shown in the affiliation), and traditional footnote content. Information concerning grant support of research should appear in a separate Acknowledgements section at the end of the paper, not in a footnote. Acknowledgements of the assistance of colleagues or similar notes of appreciation also properly belong in an Acknowledgements section, not in footnotes.
Footnotes should be indicated in the text by the following symbols: * (asterisk or star), ?(dagger), ?(double dagger), ?(paragraph mark), ?(section mark), || (parallels), # (number sign). Do not use numerals for footnote call-outs, as they may be mistaken for bibliographical reference call-outs or exponents. Type each footnote at the bottom of the typescript page on which its text call-out appears.
Footnotes within a table should be indicated by the same symbols listed above. Reinitialize symbol sequence within tables. Type footnotes to a table directly beneath the table.
TEXT CALL-OUTS TO FIGURES, TABLES, SECTIONS, SCHEMES
Text call-outs to figures, tables and other elements are the basis for searching articles on electronic delivery. Therefore, proper designation of text call-outs to figures and other elements is essential to the success of electronic delivery. When referring to a figure, table or other element within an article, always call the element by its full name: "See Table 1", "Figure 1 illustrates # ", "Refer to Scheme". Do not use ambiguous call-outs (for example, "1 illustrates # ") that do not clearly denote the element being referred to.
SUBMISSION OF ARTICLES ON DISK
The publisher welcomes article submission on disk. Disk files should be submitted with the final hard copy manuscript. The disk file and hard copy must match exactly. When typing the article, do not include design or formatting information. Type all text flush left, unjustified and without hyphenation. Do not use indents, tabs or multi-spacing. If an indent is required, please note it by a line space; also mark the position of the indent on the hard copy manuscript. Indicate the beginning of a new paragraph by typing a line space. Leave one space at the end of a sentence, after a comma or other punctuation mark, and before an opening parenthesis. Be sure not to confuse lower case letter "l" with numeral "1", or capital letter "O" with numeral "0". Distinguish opening quotes from close quotes. Do not use automatic page numbering or running heads.
Tables and displaced equations may have to be rekeyed by the typesetter from your hard copy manuscript. Articles prepared on most word processors are acceptable. If equations and/or scientific symbols have been imported into the article from another program, please provide details of the program used and the procedures followed. If author-created macros have been used, please use them as well.
Illustrations that are available in an electronic format are acceptable; please supply them on a separate disk. Please clearly indicate on the disk the file format and/or program used to produce them, and supply a high-quality hard copy of each illustration as well.
If more than one disk is submitted, please number each disk. Please mark each disk with the journal title, author name, abbreviated article title and file names. Retain a back-up copy of each disk submitted and pack the disks carefully before shipping.
SUBMISSION OF ANIMATION
Author-supplied animation related to articles accepted for publication will be included on the electronic version of the journal at no cost to authors. Animations are limited to a time duration of 30 seconds. Animation should be submitted to the journal editor along with the manuscript. Animations in the following forms (in order of preference) can be accepted from authors:
- Video tape
- AVI or QuickTime files
- A sequence of still images
The following formats can be accepted:
- all uncompressed formats widely used on PC, Mac and UNIX
- JPEG for coloured and compressed images
- TIFF with a group IV compression for black and white compressed images
- FLI and FLC format from AutoDesk.
Authors who submit animations are requested to provide the following information:
- Video tape-format used.
- AVI or QuickTime files-version used, and system used for disk file creation.
- Sequences of still images --- format used, version and system used for disk file creation.
Authors who are unable to supply video tape, AVI or QuickTime file may provide the publisher with a set of sequential still images. Note that an animated sequence will consist of 13 to 15 still images per second of animation; e.g., if an animated sequence is 10 seconds in duration, it is made up of 130 images. Authors who are unable to submit in any of the above-mentioned formats are advised to contact the publisher to discuss other options prior to submission. Animation should be mentioned in the text. Indicate an approximate location for the animation call-out in the margin.
PROOFS
Authors will receive page proofs (including figures) by air mail for correction, which must be returned to the typesetter within 48 hours of receipt. Please ensure that a full postal address, plus phone, fax and e-mail numbers, where available, are given on the first page of the typescript, so that proofs are not delayed in the post. Authors' alterations in excess of 10% of the original composition cost will be charged to authors.
REPRINTS
Fifty free reprints will be provided to the corresponding author of each paper. Additional reprints may be ordered by completing the appropriate form sent with proofs.
PAGE CHARGES
There are no page charges to individuals or institutions.
FINAL NOTE
Typescripts that do not conform to the required standards of preparation for submission outlined here will be returned to authors for correction before review.
Editorial Board
Professor Nick Quirke - Department of Chemistry, Imperial College, Exhibition Road, South Kensington, London, SW7 2AZ, UK
Regional Editors
Professor K.E. Gubbins - Department of Chemical Engineering, North Carolina State University, 113 Riddicks Laboratories, Radleigh, NC 27695-7905, USA
Prof. Alain Fuchs - Professor of Physical Chemistry, Universit?Paris-Sud, Batiment 490, 91405 ORSAY, France
Professor Jose' Nelson Onuchic - Department of Physics 0319, 7226 Urey Hall, University of California at San Diego, 9500 Gilman Drive, La Jolla, California 92093-0319, USA
Editorial Board Members
David N. Beratan - Duke University, USA
Professor Donald W. Brenner - North Carolina State University, USA
Professor Charles L. Brooks, III - The Scripps Research Institute, USA
Prof. C.R.A. Catlow - The Royal Institution of Great Britain, UK
Dr Kwong-Yu Chan - The University of Hong Kong, Hong Kong
Professor P. Clancy - Cornell University, USA
Professor D.J. Evans - The Australian National University, Australia
Dr. Angel E. Garcia - Los Alamos National Laboratory, USA
Professor Wilfred F. Van Gunsteren - Eidgen鰏sische Technische Hochschule, Switzerland
Dr. David Heyes - University of Surrey, UK
Prof. Gerald Kneller - Centre de Biophysique Moleculaire, France
Professor Matthew Laudon - Director, Nano Science and Technology Institute, USA
Professor J. Andrew McCammon - University of California at San Diego, USA
Professor Erich A. Muller - Universidad Simon Bolivar, Venezuela
Professor P. Ngoepe - University of the North, South Africa
Professor S. Nose - Keio University, Japan
Professor Yuko Okamoto - Okazaki National Research Institutes, Japan
Professor B. M. Pettitt - University of Houston, USA
Professor Louis F. Rull - Universidad de Sevilla, Spain
Dr Martin Schoen - Technische Universit鋞 Berlin, Germany
Dr. Mike Stapleton - Accelerys, San Diego, USA
Professor William A. Steele - Penn State University, USA
Professor Soong-Hyuck Suh - Keimyung University, South Korea
Professor M. Tanaka - Tohoku University, Japan
Professor Dominic J. Tildesley - Unilever, Port Sunlight, UK
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