Class information for:
Level 1: MULTIPLE TIME STEP//SHAKE//SYMPLECTIC INTEGRATION METHODS

Basic class information
Class id #P Avg. number of
references		 Database coverage
of references
22502 379 32.0 60%


Bar chart of Publication_year

Last years might be incomplete

Hierarchy of classes
The table includes all classes above and classes immediately below the current class.


Cluster id Level Cluster label #P
0 4 BIOCHEMISTRY & MOLECULAR BIOLOGY//CELL BIOLOGY//ONCOLOGY 4064930
219 3       PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS//PROTEIN FOLDING//PROTEIN STRUCTURE PREDICTION 50409
260 2             PROTEIN FOLDING//JOURNAL OF CHEMICAL THEORY AND COMPUTATION//JOURNAL OF COMPUTATIONAL CHEMISTRY 19582
22502 1                   MULTIPLE TIME STEP//SHAKE//SYMPLECTIC INTEGRATION METHODS 379

Terms with highest relevance score


rank Term termType Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class
1 MULTIPLE TIME STEP authKW 383644 3% 48% 10
2 SHAKE authKW 335686 3% 42% 10
3 SYMPLECTIC INTEGRATION METHODS authKW 241702 1% 100% 3
4 CONSTRAINT DYNAMICS authKW 183102 1% 45% 5
5 BEEMAN authKW 161135 1% 100% 2
6 CORRECTING POTENTIAL authKW 161135 1% 100% 2
7 FIXMAN authKW 161135 1% 100% 2
8 GNEIMO authKW 161135 1% 100% 2
9 ICMD authKW 161135 1% 100% 2
10 INTERNAL COORDINATE MOLECULAR DYNAMICS authKW 161135 1% 100% 2

Web of Science journal categories


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class
1 Physics, Atomic, Molecular & Chemical 2956 35% 0% 133
2 Computer Science, Interdisciplinary Applications 1374 17% 0% 63
3 Physics, Mathematical 1358 17% 0% 65
4 Chemistry, Physical 1330 40% 0% 152
5 Chemistry, Multidisciplinary 160 16% 0% 60
6 Physics, Fluids & Plasmas 87 4% 0% 16
7 Mathematics, Applied 67 7% 0% 25
8 Mathematics, Interdisciplinary Applications 44 3% 0% 11
9 Physics, Multidisciplinary 43 7% 0% 25
10 Biophysics 15 3% 0% 13

Address terms


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class
1 BIOL MOL CELLULEEQUIPE DIFFERENCIAT CYCLE 80567 0% 100% 1
2 CHEM CHEM ENGN CN 8921 80567 0% 100% 1
3 CHEM SPETTROSCOPIA MOLEC 80567 0% 100% 1
4 GRP PROT CHEM 80567 0% 100% 1
5 P NUM MATH 80567 0% 100% 1
6 PL NUMERICAL ALGORITHMS GRP 80567 0% 100% 1
7 FLUID SECT 40283 0% 50% 1
8 PHYS CHEM ROCASOLANO IQFR 40283 0% 50% 1
9 ANAL MODELES NUMER 26854 0% 33% 1
10 AUSTRALIAN COMPUTAT EARTH SYST SIMULATOR ACCESS 26854 0% 33% 1

Journals


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class
1 JOURNAL OF COMPUTATIONAL CHEMISTRY 21060 11% 1% 40
2 MOLECULAR SIMULATION 11051 5% 1% 19
3 JOURNAL OF CHEMICAL PHYSICS 5108 20% 0% 74
4 JOURNAL OF COMPUTATIONAL PHYSICS 3794 6% 0% 23
5 COMPUTER PHYSICS COMMUNICATIONS 1818 3% 0% 13
6 JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 1816 2% 0% 8
7 JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1740 3% 0% 10
8 MOLECULAR PHYSICS 1018 3% 0% 12
9 EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS 784 1% 0% 5
10 CELLULAR & MOLECULAR BIOLOGY LETTERS 715 1% 0% 3

Author Key Words


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class		 LCSH search Wikipedia search
1 MULTIPLE TIME STEP 383644 3% 48% 10 Search MULTIPLE+TIME+STEP Search MULTIPLE+TIME+STEP
2 SHAKE 335686 3% 42% 10 Search SHAKE Search SHAKE
3 SYMPLECTIC INTEGRATION METHODS 241702 1% 100% 3 Search SYMPLECTIC+INTEGRATION+METHODS Search SYMPLECTIC+INTEGRATION+METHODS
4 CONSTRAINT DYNAMICS 183102 1% 45% 5 Search CONSTRAINT+DYNAMICS Search CONSTRAINT+DYNAMICS
5 BEEMAN 161135 1% 100% 2 Search BEEMAN Search BEEMAN
6 CORRECTING POTENTIAL 161135 1% 100% 2 Search CORRECTING+POTENTIAL Search CORRECTING+POTENTIAL
7 FIXMAN 161135 1% 100% 2 Search FIXMAN Search FIXMAN
8 GNEIMO 161135 1% 100% 2 Search GNEIMO Search GNEIMO
9 ICMD 161135 1% 100% 2 Search ICMD Search ICMD
10 INTERNAL COORDINATE MOLECULAR DYNAMICS 161135 1% 100% 2 Search INTERNAL+COORDINATE+MOLECULAR+DYNAMICS Search INTERNAL+COORDINATE+MOLECULAR+DYNAMICS

Core articles
The table includes core articles in the class. The following variables is taken into account for the relevance score of an article in a cluster c:
(1) Number of references referring to publications in the class.
(2) Share of total number of active references referring to publications in the class.
(3) Age of the article. New articles get higher score than old articles.
(4) Citation rate, normalized to year.


Rank Reference # ref.
in cl.		 Shr. of ref. in
cl.		 Citations
1 OMELYAN, IP , KOVALENKO, A , (2011) MULTIPLE TIME SCALE MOLECULAR DYNAMICS FOR FLUIDS WITH ORIENTATIONAL DEGREES OF FREEDOM. I. MICROCANONICAL ENSEMBLE.JOURNAL OF CHEMICAL PHYSICS. VOL. 135. ISSUE 11. P. - 46 71% 0
2 OMELYAN, IP , KOVALENKO, A , (2012) OVERCOMING THE BARRIER ON TIME STEP SIZE IN MULTISCALE MOLECULAR DYNAMICS SIMULATION OF MOLECULAR LIQUIDS.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 8. ISSUE 1. P. 6-16 38 62% 3
3 OMELYAN, I , KOVALENKO, A , (2012) INTERPRETATION OF ATOMIC MOTION IN FLEXIBLE MOLECULES: ACCELERATING MOLECULAR DYNAMICS SIMULATIONS.PHYSICAL REVIEW E. VOL. 85. ISSUE 2. P. - 36 57% 2
4 MORRONE, JA , ZHOU, RH , BERNE, BJ , (2010) MOLECULAR DYNAMICS WITH MULTIPLE TIME SCALES: HOW TO AVOID PITFALLS.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 6. ISSUE 6. P. 1798-1804 27 69% 20
5 STEELE, RP , (2013) COMMUNICATION: MULTIPLE-TIMESTEP AB INITIO MOLECULAR DYNAMICS WITH ELECTRON CORRELATION.JOURNAL OF CHEMICAL PHYSICS. VOL. 139. ISSUE 1. P. - 27 61% 8
6 HAN, GW , DENG, YF , GLIMM, J , MARTYNA, G , (2007) ERROR AND TIMING ANALYSIS OF MULTIPLE TIME-STEP INTEGRATION METHODS FOR MOLECULAR DYNAMICS.COMPUTER PHYSICS COMMUNICATIONS. VOL. 176. ISSUE 4. P. 271-291 25 71% 13
7 FATEHI, S , STEELE, RP , (2015) MULTIPLE-TIME STEP AB INITIO MOLECULAR DYNAMICS BASED ON TWO-ELECTRON INTEGRAL SCREENING.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 11. ISSUE 3. P. 884 -898 28 47% 2
8 SCHLICK, T , BARTH, E , MANDZIUK, M , (1997) BIOMOLECULAR DYNAMICS AT LONG TIMESTEPS: BRIDGING THE TIMESCALE GAP BETWEEN SIMULATION AND EXPERIMENTATION.ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE. VOL. 26. ISSUE . P. 181-222 41 48% 75
9 MA, Q , IZAGUIRRE, JA , SKEEL, RD , (2003) VERLET-I/R-RESPA/IMPULSE IS LIMITED BY NONLINEAR INSTABILITIES.SIAM JOURNAL ON SCIENTIFIC COMPUTING. VOL. 24. ISSUE 6. P. 1951-1973 20 77% 40
10 KANDEL, S , SALOMON-FERRER, R , LARSEN, AB , JAIN, A , VAIDEHI, N , (2016) OVERCOMING POTENTIAL ENERGY DISTORTIONS IN CONSTRAINED INTERNAL COORDINATE MOLECULAR DYNAMICS SIMULATIONS.JOURNAL OF CHEMICAL PHYSICS. VOL. 144. ISSUE 4. P. - 18 64% 0

Classes with closest relation at Level 1


Rank Class id link
1 19305 INTERDISCIPLINARY PLICAT PHYS//NEIGHBOR LIST//CELL LINKED LIST
2 7476 GEOMETRIC INTEGRATION//SYMPLECTIC INTEGRATORS//SYMPLECTIC INTEGRATION
3 6880 NON EQUILIBRIUM MOLECULAR DYNAMICS//NOSE HOOVER THERMOSTAT//MOL SIMULAT
4 13863 EWALD SUMMATION//EWALD SUM//EWALD METHOD
5 34766 CELL VIRUS THEORY//NON LINEAR HYDRODYNAMIC EQUATIONS//ALL ATOM MULTISCALE
6 6749 MARKOV STATE MODEL//ENHANCED SAMPLING//TRANSITION PATH SAMPLING
7 4939 ELASTIC NETWORK MODEL//NORMAL MODE ANALYSIS//GAUSSIAN NETWORK MODEL
8 5802 THERMODYNAMIC INTEGRATION//FREE ENERGY CALCULATIONS//FREE ENERGY PERTURBATION
9 25028 GEOMETRIC STATEMENT FUNCTION METHOD//CHEM ANALYT SCI//2 DIM LJ SYSTEM
10 33341 DEPOSITION WELDED COATINGS//HARDFACED COATINGS//NANO HARD PHASES

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