1456 |
|
uri = {<Go to ISI>://000225042700059}, |
1457 |
|
} |
1458 |
|
|
1459 |
+ |
@ARTICLE{Humphrey1996, |
1460 |
+ |
author = {W. Humphrey and A. Dalke and K. Schulten}, |
1461 |
+ |
title = {VMD: Visual molecular dynamics}, |
1462 |
+ |
journal = {Journal of Molecular Graphics}, |
1463 |
+ |
year = {1996}, |
1464 |
+ |
volume = {14}, |
1465 |
+ |
pages = {33-\&}, |
1466 |
+ |
number = {1}, |
1467 |
+ |
month = {Feb}, |
1468 |
+ |
abstract = {VMD is a molecular graphics program designed for the display and analysis |
1469 |
+ |
of molecular assemblies, in particular biopolymers such as proteins |
1470 |
+ |
and nucleic acids. VMD can simultaneously display any number of |
1471 |
+ |
structures using a wide variety of rendering styles and coloring |
1472 |
+ |
methods. Molecules are displayed as one or more ''representations,'' |
1473 |
+ |
in which each representation embodies a particular rendering method |
1474 |
+ |
and coloring scheme for a selected subset of atoms. The atoms displayed |
1475 |
+ |
in each representation are chosen using an extensive atom selection |
1476 |
+ |
syntax, which includes Boolean operators and regular expressions. |
1477 |
+ |
VMD provides a complete graphical user interface for program control, |
1478 |
+ |
as well as a text interface using the Tcl embeddable parser to allow |
1479 |
+ |
for complex scripts with variable substitution, control loops, and |
1480 |
+ |
function calls. Full session logging is supported, which produces |
1481 |
+ |
a VMD command script for later playback. High-resolution raster |
1482 |
+ |
images of displayed molecules may be produced by generating input |
1483 |
+ |
scripts for use by a number of photorealistic image-rendering applications. |
1484 |
+ |
VMD has also been expressly designed with the ability to animate |
1485 |
+ |
molecular dynamics (MD) simulation trajectories, imported either |
1486 |
+ |
from files or from a direct connection to a running MD simulation. |
1487 |
+ |
VMD is the visualization component of MDScope, a set of tools for |
1488 |
+ |
interactive problem solving in structural biology, which also includes |
1489 |
+ |
the parallel MD program NAMD, and the MDCOMM software used to connect |
1490 |
+ |
the visualization and simulation programs. VMD is written in C++, |
1491 |
+ |
using an object-oriented design; the program, including source code |
1492 |
+ |
and extensive documentation, is freely available via anonymous ftp |
1493 |
+ |
and through the World Wide Web.}, |
1494 |
+ |
annote = {Uh515 Times Cited:1418 Cited References Count:19}, |
1495 |
+ |
issn = {0263-7855}, |
1496 |
+ |
uri = {<Go to ISI>://A1996UH51500005}, |
1497 |
+ |
} |
1498 |
+ |
|
1499 |
|
@ARTICLE{Izaguirre2001, |
1500 |
|
author = {J. A. Izaguirre and D. P. Catarello and J. M. Wozniak and R. D. Skeel}, |
1501 |
|
title = {Langevin stabilization of molecular dynamics}, |
1916 |
|
annote = {154RH Times Cited:88 Cited References Count:36}, |
1917 |
|
issn = {0010-3616}, |
1918 |
|
uri = {<Go to ISI>://000077902200006}, |
1919 |
+ |
} |
1920 |
+ |
|
1921 |
+ |
@ARTICLE{Matthey2004, |
1922 |
+ |
author = {T. Matthey and T. Cickovski and S. Hampton and A. Ko and Q. Ma and |
1923 |
+ |
M. Nyerges and T. Raeder and T. Slabach and J. A. Izaguirre}, |
1924 |
+ |
title = {ProtoMol, an object-oriented framework for prototyping novel algorithms |
1925 |
+ |
for molecular dynamics}, |
1926 |
+ |
journal = {Acm Transactions on Mathematical Software}, |
1927 |
+ |
year = {2004}, |
1928 |
+ |
volume = {30}, |
1929 |
+ |
pages = {237-265}, |
1930 |
+ |
number = {3}, |
1931 |
+ |
month = {Sep}, |
1932 |
+ |
abstract = {PROTOMOL is a high-performance framework in C++ for rapid prototyping |
1933 |
+ |
of novel algorithms for molecular dynamics and related applications. |
1934 |
+ |
Its flexibility is achieved primarily through the use of inheritance |
1935 |
+ |
and design patterns (object-oriented programming): Performance is |
1936 |
+ |
obtained by using templates that enable generation of efficient |
1937 |
+ |
code for sections critical to performance (generic programming). |
1938 |
+ |
The framework encapsulates important optimizations that can be used |
1939 |
+ |
by developers, such as parallelism in the force computation. Its |
1940 |
+ |
design is based on domain analysis of numerical integrators for |
1941 |
+ |
molecular dynamics (MD) and of fast solvers for the force computation, |
1942 |
+ |
particularly due to electrostatic interactions. Several new and |
1943 |
+ |
efficient algorithms are implemented in PROTOMOL. Finally, it is |
1944 |
+ |
shown that PROTOMOL'S sequential performance is excellent when compared |
1945 |
+ |
to a leading MD program, and that it scales well for moderate number |
1946 |
+ |
of processors. Binaries and source codes for Windows, Linux, Solaris, |
1947 |
+ |
IRIX, HP-UX, and AIX platforms are available under open source license |
1948 |
+ |
at http://protomol.sourceforge.net.}, |
1949 |
+ |
annote = {860EP Times Cited:2 Cited References Count:52}, |
1950 |
+ |
issn = {0098-3500}, |
1951 |
+ |
uri = {<Go to ISI>://000224325600001}, |
1952 |
|
} |
1953 |
|
|
1954 |
|
@ARTICLE{McLachlan1993, |
2029 |
|
annote = {911NS Times Cited:0 Cited References Count:14}, |
2030 |
|
issn = {1615-3375}, |
2031 |
|
uri = {<Go to ISI>://000228011900003}, |
2032 |
+ |
} |
2033 |
+ |
|
2034 |
+ |
@ARTICLE{Meineke2005, |
2035 |
+ |
author = {M. A. Meineke and C. F. Vardeman and T. Lin and C. J. Fennell and |
2036 |
+ |
J. D. Gezelter}, |
2037 |
+ |
title = {OOPSE: An object-oriented parallel simulation engine for molecular |
2038 |
+ |
dynamics}, |
2039 |
+ |
journal = {Journal of Computational Chemistry}, |
2040 |
+ |
year = {2005}, |
2041 |
+ |
volume = {26}, |
2042 |
+ |
pages = {252-271}, |
2043 |
+ |
number = {3}, |
2044 |
+ |
month = {Feb}, |
2045 |
+ |
abstract = {OOPSE is a new molecular dynamics simulation program that is capable |
2046 |
+ |
of efficiently integrating equations of motion for atom types with |
2047 |
+ |
orientational degrees of freedom (e.g. #sticky# atoms and point |
2048 |
+ |
dipoles). Transition metals can also be simulated using the embedded |
2049 |
+ |
atom method (EAM) potential included in the code. Parallel simulations |
2050 |
+ |
are carried out using the force-based decomposition method. Simulations |
2051 |
+ |
are specified using a very simple C-based meta-data language. A |
2052 |
+ |
number of advanced integrators are included, and the basic integrator |
2053 |
+ |
for orientational dynamics provides substantial improvements over |
2054 |
+ |
older quaternion-based schemes. (C) 2004 Wiley Periodicals, Inc.}, |
2055 |
+ |
annote = {891CF Times Cited:1 Cited References Count:56}, |
2056 |
+ |
issn = {0192-8651}, |
2057 |
+ |
uri = {<Go to ISI>://000226558200006}, |
2058 |
|
} |
2059 |
|
|
2060 |
|
@ARTICLE{Melchionna1993, |
2424 |
|
uri = {<Go to ISI>://000077460000052}, |
2425 |
|
} |
2426 |
|
|
2427 |
+ |
@ARTICLE{Parr1995, |
2428 |
+ |
author = {T. J. Parr and R. W. Quong}, |
2429 |
+ |
title = {Antlr - a Predicated-Ll(K) Parser Generator}, |
2430 |
+ |
journal = {Software-Practice \& Experience}, |
2431 |
+ |
year = {1995}, |
2432 |
+ |
volume = {25}, |
2433 |
+ |
pages = {789-810}, |
2434 |
+ |
number = {7}, |
2435 |
+ |
month = {Jul}, |
2436 |
+ |
abstract = {Despite the parsing power of LR/LALR algorithms, e.g. YACC, programmers |
2437 |
+ |
often choose to write recursive-descent parsers by hand to obtain |
2438 |
+ |
increased flexibility, better error handling, and ease of debugging. |
2439 |
+ |
We introduce ANTLR, a public-domain parser generator that combines |
2440 |
+ |
the flexibility of hand-coded parsing with the convenience of a |
2441 |
+ |
parser generator, which is a component of PCCTS. ANTLR has many |
2442 |
+ |
features that make it easier to use than other language tools. Most |
2443 |
+ |
important, ANTLR provides predicates which let the programmer systematically |
2444 |
+ |
direct the parse via arbitrary expressions using semantic and syntactic |
2445 |
+ |
context; in practice, the use of predicates eliminates the need |
2446 |
+ |
to hand-tweak the ANTLR output, even for difficult parsing problems. |
2447 |
+ |
ANTLR also integrates the description of lexical and syntactic analysis, |
2448 |
+ |
accepts LL(k) grammars for k > 1 with extended BNF notation, and |
2449 |
+ |
can automatically generate abstract syntax trees. ANTLR is widely |
2450 |
+ |
used, with over 1000 registered industrial and academic users in |
2451 |
+ |
37 countries. It has been ported to many popular systems such as |
2452 |
+ |
the PC, Macintosh, and a variety of UNIX platforms; a commercial |
2453 |
+ |
C++ front-end has been developed as a result of one of our industrial |
2454 |
+ |
collaborations.}, |
2455 |
+ |
annote = {Rk104 Times Cited:19 Cited References Count:10}, |
2456 |
+ |
issn = {0038-0644}, |
2457 |
+ |
uri = {<Go to ISI>://A1995RK10400004}, |
2458 |
+ |
} |
2459 |
+ |
|
2460 |
|
@ARTICLE{Pastor1988, |
2461 |
|
author = {R. W. Pastor and B. R. Brooks and A. Szabo}, |
2462 |
|
title = {An Analysis of the Accuracy of Langevin and Molecular-Dynamics Algorithms}, |
2886 |
|
uri = {<Go to ISI>://A1996UQ97500017}, |
2887 |
|
} |
2888 |
|
|
2889 |
+ |
@ARTICLE{Schaps1999, |
2890 |
+ |
author = {G. L. Schaps}, |
2891 |
+ |
title = {Compiler construction with ANTLR and Java - Tools for building tools}, |
2892 |
+ |
journal = {Dr Dobbs Journal}, |
2893 |
+ |
year = {1999}, |
2894 |
+ |
volume = {24}, |
2895 |
+ |
pages = {84-+}, |
2896 |
+ |
number = {3}, |
2897 |
+ |
month = {Mar}, |
2898 |
+ |
annote = {163EC Times Cited:0 Cited References Count:0}, |
2899 |
+ |
issn = {1044-789X}, |
2900 |
+ |
uri = {<Go to ISI>://000078389200023}, |
2901 |
+ |
} |
2902 |
+ |
|
2903 |
|
@ARTICLE{Shen2002, |
2904 |
|
author = {M. Y. Shen and K. F. Freed}, |
2905 |
|
title = {Long time dynamics of met-enkephalin: Comparison of explicit and |