A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald s...

Full description

Saved in:
Bibliographic Details
Published inJournal of chemical theory and computation Vol. 6; no. 10; pp. 3058 - 3065
Main Authors Jha, Prateek K, Sknepnek, Rastko, Guerrero-García, Guillermo Iván, Olvera de la Cruz, Monica
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 12.10.2010
Subjects
Statistical Mechanics
Online AccessGet full text

Cover

Abstract We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼105). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.
AbstractList We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼10(5)). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.
We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼105). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.
Author Olvera de la Cruz, Monica
Jha, Prateek K
Guerrero-García, Guillermo Iván
Sknepnek, Rastko
Author_xml – sequence: 1
  givenname: Prateek K
  surname: Jha
  fullname: Jha, Prateek K
– sequence: 2
  givenname: Rastko
  surname: Sknepnek
  fullname: Sknepnek, Rastko
– sequence: 3
  givenname: Guillermo Iván
  surname: Guerrero-García
  fullname: Guerrero-García, Guillermo Iván
– sequence: 4
  givenname: Monica
  surname: Olvera de la Cruz
  fullname: Olvera de la Cruz, Monica
  email: m-olvera@northwestern.edu
BackLink https://www.ncbi.nlm.nih.gov/pubmed/26616769$$D View this record in MEDLINE/PubMed
BookMark eNpt0D1PwzAQBmALFdEPGPgDyAsSDAFfnDjJWLVQKhXBQFmji-tAqsQOtjP03xNo6cR0p9OjV7p3TAbaaEXIJbA7YCHcSw-McRHLEzKCOMqCTIRicNwhHZKxc9ve8CjkZ2QYCgEiEdmIvE_pwmL7WUlHX62RyrlKf9C1rjxdNm2tGqU9-spoako6M11tmoIutVcW5e-50vTZ1Ep2NVo632ls-qxzclpi7dTFYU7I-vHhbfYUrF4Wy9l0FSBPwQcguUyF5BmUKBA2IRYKMU65hIJzTMoCRYkomWAIwFMeQ89jZLHKwgJKPiE3-9zWmq9OOZ83lZOqrlEr07kcEp5GScYh6untnkprnLOqzFtbNWh3ObD8p8b8WGNvrw6xXdGozVH-9daD6z1A6fKt6azuv_wn6BtXpntk
CitedBy_id crossref_primary_10_1039_C7ME00108H
crossref_primary_10_1103_PhysRevE_84_016707
crossref_primary_10_3390_ph14121285
crossref_primary_10_1016_j_sajb_2021_07_023
crossref_primary_10_21468_SciPostPhys_3_6_038
crossref_primary_10_1080_00268976_2011_609148
crossref_primary_10_1007_s12551_022_01029_2
crossref_primary_10_1016_j_cpc_2011_10_012
crossref_primary_10_1063_1_4739789
crossref_primary_10_1021_ct300355r
crossref_primary_10_1063_1_3582791
crossref_primary_10_1063_1_3656763
crossref_primary_10_1088_1751_8121_ad40e5
crossref_primary_10_1002_minf_201100042
crossref_primary_10_1021_acs_macromol_6b02159
crossref_primary_10_1063_1_4827055
crossref_primary_10_1063_1_3624809
crossref_primary_10_1002_jcc_22990
crossref_primary_10_1002_wcms_1444
crossref_primary_10_1063_5_0172270
crossref_primary_10_1063_1_5063577
crossref_primary_10_1021_jp201598k
crossref_primary_10_1063_5_0033561
crossref_primary_10_1063_1_4875693
crossref_primary_10_1080_08927022_2014_899700
crossref_primary_10_1080_1539445X_2013_858359
crossref_primary_10_1021_acs_macromol_6b01276
crossref_primary_10_1021_ct400342e
crossref_primary_10_1063_1_4890819
crossref_primary_10_1021_acs_macromol_6b02582
crossref_primary_10_1103_PhysRevE_106_015204
crossref_primary_10_1021_acs_jctc_6b00241
crossref_primary_10_1002_ctpp_202300164
crossref_primary_10_1039_C7CP06300H
crossref_primary_10_1021_ct2005193
crossref_primary_10_1007_s12551_012_0089_4
crossref_primary_10_1088_1751_8121_ac870b
crossref_primary_10_1021_ci400263t
Cites_doi 10.1088/0305-4470/39/17/S51
10.1016/j.parco.2008.12.005
10.1103/PhysRevLett.83.4208
10.1007/s10909-005-5451-5
10.1063/1.451011
10.1016/j.jcp.2008.01.047
10.1016/0009-2614(79)80190-6
10.1103/PhysRevLett.88.095504
10.1103/PhysRevLett.86.2054
10.1103/PhysRevLett.97.148301
10.1109/JPROC.2008.917757
10.1063/1.2206581
10.1016/j.polymer.2010.04.065
10.1021/ct900275y
10.1057/ukna.2010.3
10.1021/ma0259968
10.1063/1.478738
10.1063/1.1596912
10.1017/CBO9780511816581
10.1039/b924438g
10.1063/1.3294555
10.1063/1.1727895
10.1063/1.1979490
10.1209/epl/i2002-00275-y
10.1016/j.sbi.2006.03.001
10.1080/00268970600551155
10.1063/1.2823736
10.1103/PhysRevE.80.021501
10.1063/1.1624364
10.1063/1.3264950
10.1002/cphc.200390040
10.1016/j.cplett.2009.01.017
10.1016/j.chemphys.2003.10.030
10.1002/jcc.21209
10.1006/jcph.1995.1039
10.1063/1.470117
10.1002/jcc.20829
10.1016/S1063-5823(08)00002-1
10.1063/1.1949168
10.1021/j150579a011
10.1063/1.3354120
ContentType Journal Article
Copyright Copyright © 2010 American Chemical Society
Copyright_xml – notice: Copyright © 2010 American Chemical Society
DBID NPM
AAYXX
CITATION
7X8
DOI 10.1021/ct100365c
DatabaseName PubMed
CrossRef
MEDLINE - Academic
DatabaseTitle PubMed
CrossRef
MEDLINE - Academic
DatabaseTitleList PubMed

MEDLINE - Academic
Database_xml – sequence: 1
  dbid: NPM
  name: PubMed
  url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed
  sourceTypes: Index Database
DeliveryMethod fulltext_linktorsrc
Discipline Chemistry
DocumentTitleAlternate Coulomb Interaction in Molecular Dynamics
EISSN 1549-9626
EndPage 3065
ExternalDocumentID 10_1021_ct100365c
26616769
e77126101
Genre Journal Article
GroupedDBID 4.4
53G
55A
5GY
5VS
7~N
AABXI
ABMVS
ABUCX
ACGFS
ACIWK
ACS
AEESW
AENEX
AFEFF
ALMA_UNASSIGNED_HOLDINGS
AQSVZ
BAANH
CS3
D0L
DU5
EBS
ED
ED~
EJD
F5P
GNL
IH9
J9A
JG
JG~
LG6
P2P
RNS
ROL
UI2
VF5
VG9
W1F
ABJNI
ABQRX
ADHLV
AHGAQ
CUPRZ
GGK
NPM
AAYXX
CITATION
7X8
ID FETCH-LOGICAL-a381t-1c3c86c391fa6a1d2abeaa583c1b33a7fba6faac060a113835186c5a05e92b1f3
IEDL.DBID ACS
ISSN 1549-9618
IngestDate Fri Aug 16 11:59:01 EDT 2024
Fri Aug 23 03:41:54 EDT 2024
Sat Sep 28 08:00:30 EDT 2024
Thu Feb 04 21:42:56 EST 2021
IsPeerReviewed true
IsScholarly true
Issue 10
Language English
LinkModel DirectLink
MergedId FETCHMERGED-LOGICAL-a381t-1c3c86c391fa6a1d2abeaa583c1b33a7fba6faac060a113835186c5a05e92b1f3
Notes ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
PMID 26616769
PQID 1738479314
PQPubID 23479
PageCount 8
ParticipantIDs proquest_miscellaneous_1738479314
crossref_primary_10_1021_ct100365c
pubmed_primary_26616769
acs_journals_10_1021_ct100365c
ProviderPackageCode JG~
55A
AABXI
GNL
VF5
7~N
VG9
W1F
ACS
AEESW
AFEFF
ABMVS
ABUCX
IH9
BAANH
AQSVZ
ED~
UI2
PublicationCentury 2000
PublicationDate 2010-10-12
PublicationDateYYYYMMDD 2010-10-12
PublicationDate_xml – month: 10
  year: 2010
  text: 2010-10-12
  day: 12
PublicationDecade 2010
PublicationPlace United States
PublicationPlace_xml – name: United States
PublicationTitle Journal of chemical theory and computation
PublicationTitleAlternate J. Chem. Theory Comput
PublicationYear 2010
Publisher American Chemical Society
Publisher_xml – name: American Chemical Society
References Guerrero-García G. I. (ref37/cit37) 2005; 123
Hsiao P.-Y. (ref48/cit48) 2006; 97
Harvey M. J. (ref2/cit2) 2009; 5
Linse P. (ref29/cit29) 1986; 85
Yakub E. (ref16/cit16) 2006; 39
Hardy D. J. (ref13/cit13) 2009; 35
Zhang Z. (ref28/cit28) 2004; 297
de Leeuw S. W. (ref9/cit9) 1980; 373
ref11/cit11
dos Santos A. P. (ref40/cit40) 2010; 132
Yan Q. L. (ref41/cit41) 2001; 86
Fennell C. J. (ref32/cit32) 2006; 124
Messina R. (ref17/cit17) 2002; 60
Liao Q. (ref45/cit45) 2003; 36
Brush S. G. (ref8/cit8) 1966; 45
Avendaño C. (ref35/cit35) 2009; 470
Israelachvili J. (ref20/cit20) 1992
Friedrichs M. S. (ref5/cit5) 2009; 30
Quesada-Pérez M. (ref21/cit21) 2003; 4
Panagiotopoulos A. Z. (ref44/cit44) 2005; 17
Narambuena C. (ref47/cit47) 2010; 51
Guerrero-García G. I. (ref30/cit30) 2009; 80
ref26/cit26
Guerrero-García G. I. (ref39/cit39) 2010; 132
Hynninen A. P. (ref43/cit43) 2005; 123
Yakub E. (ref15/cit15) 2005; 139
Avendaño C. (ref33/cit33) 2006; 104
Yakub E. (ref14/cit14) 2003; 119
Yan Q. L. (ref42/cit42) 2002; 88
Owens J. D. (ref4/cit4) 2008; 96
Messina R. (ref22/cit22) 2009; 21
Yin D.-W. (ref46/cit46) 2009; 131
Essmann U. (ref12/cit12) 1995; 103
Guerrero-García G. I. (ref38/cit38) 2010; 6
Koehl P. (ref10/cit10) 2006; 16
Nightingale E. R. (ref19/cit19) 1959; 63
Jiménez-Ángeles F. (ref18/cit18) 2003; 119
Plimpton S. (ref25/cit25) 1995; 117
Frenkel D. (ref6/cit6) 2001
ref24/cit24
Stone J. E. (ref3/cit3) 2007; 28
Wolf D. (ref31/cit31) 1999; 110
Linse P. (ref36/cit36) 1999; 83
Oran E. S. (ref27/cit27) 1995; 5
Anderson J. A. (ref1/cit1) 2008; 227
Adams D. J. (ref7/cit7) 1979; 62
Rapaport D. C. (ref23/cit23) 2004
Avendaño C. (ref34/cit34) 2008; 128
References_xml – volume: 39
  start-page: 4643
  year: 2006
  ident: ref16/cit16
  publication-title: J. Phys. A—Math. Gen.
  doi: 10.1088/0305-4470/39/17/S51
  contributor:
    fullname: Yakub E.
– volume: 35
  start-page: 164
  year: 2009
  ident: ref13/cit13
  publication-title: Parallel Comput.
  doi: 10.1016/j.parco.2008.12.005
  contributor:
    fullname: Hardy D. J.
– volume: 83
  start-page: 4208
  year: 1999
  ident: ref36/cit36
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.83.4208
  contributor:
    fullname: Linse P.
– volume: 17
  start-page: S3205
  year: 2005
  ident: ref44/cit44
  publication-title: J. Phys.: Condens. Matter
  contributor:
    fullname: Panagiotopoulos A. Z.
– volume: 139
  start-page: 633
  year: 2005
  ident: ref15/cit15
  publication-title: J. Low Temp. Phys.
  doi: 10.1007/s10909-005-5451-5
  contributor:
    fullname: Yakub E.
– ident: ref26/cit26
– volume: 85
  start-page: 3027
  year: 1986
  ident: ref29/cit29
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.451011
  contributor:
    fullname: Linse P.
– volume: 5
  start-page: 609
  year: 1995
  ident: ref27/cit27
  publication-title: J. Phys. IV France
  contributor:
    fullname: Oran E. S.
– volume: 227
  start-page: 5342
  year: 2008
  ident: ref1/cit1
  publication-title: J. Comput. Phys.
  doi: 10.1016/j.jcp.2008.01.047
  contributor:
    fullname: Anderson J. A.
– volume: 62
  start-page: 329
  year: 1979
  ident: ref7/cit7
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/0009-2614(79)80190-6
  contributor:
    fullname: Adams D. J.
– volume: 88
  start-page: 095504
  year: 2002
  ident: ref42/cit42
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.88.095504
  contributor:
    fullname: Yan Q. L.
– volume: 86
  start-page: 2054
  year: 2001
  ident: ref41/cit41
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.86.2054
  contributor:
    fullname: Yan Q. L.
– volume: 97
  start-page: 148301
  year: 2006
  ident: ref48/cit48
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.97.148301
  contributor:
    fullname: Hsiao P.-Y.
– volume: 96
  start-page: 879
  year: 2008
  ident: ref4/cit4
  publication-title: Proc. IEEE
  doi: 10.1109/JPROC.2008.917757
  contributor:
    fullname: Owens J. D.
– volume: 124
  start-page: 234104
  year: 2006
  ident: ref32/cit32
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2206581
  contributor:
    fullname: Fennell C. J.
– volume: 51
  start-page: 3293
  year: 2010
  ident: ref47/cit47
  publication-title: Polymer
  doi: 10.1016/j.polymer.2010.04.065
  contributor:
    fullname: Narambuena C.
– volume: 5
  start-page: 2371
  year: 2009
  ident: ref2/cit2
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct900275y
  contributor:
    fullname: Harvey M. J.
– volume-title: Understanding Molecular Simulation, Second ed.: From Algorithms to Applications
  year: 2001
  ident: ref6/cit6
  contributor:
    fullname: Frenkel D.
– ident: ref24/cit24
  doi: 10.1057/ukna.2010.3
– volume: 36
  start-page: 3399
  year: 2003
  ident: ref45/cit45
  publication-title: Macromolecules
  doi: 10.1021/ma0259968
  contributor:
    fullname: Liao Q.
– volume: 110
  start-page: 8254
  year: 1999
  ident: ref31/cit31
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.478738
  contributor:
    fullname: Wolf D.
– volume: 119
  start-page: 4842
  year: 2003
  ident: ref18/cit18
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1596912
  contributor:
    fullname: Jiménez-Ángeles F.
– volume-title: The Art of Molecular Dynamics Simulation
  year: 2004
  ident: ref23/cit23
  doi: 10.1017/CBO9780511816581
  contributor:
    fullname: Rapaport D. C.
– volume: 6
  start-page: 2056
  year: 2010
  ident: ref38/cit38
  publication-title: Soft Matter
  doi: 10.1039/b924438g
  contributor:
    fullname: Guerrero-García G. I.
– volume: 132
  start-page: 054903
  year: 2010
  ident: ref39/cit39
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.3294555
  contributor:
    fullname: Guerrero-García G. I.
– volume: 45
  start-page: 2102
  year: 1966
  ident: ref8/cit8
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1727895
  contributor:
    fullname: Brush S. G.
– volume: 123
  start-page: 084903
  year: 2005
  ident: ref43/cit43
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1979490
  contributor:
    fullname: Hynninen A. P.
– volume: 60
  start-page: 383
  year: 2002
  ident: ref17/cit17
  publication-title: Europhys. Lett.
  doi: 10.1209/epl/i2002-00275-y
  contributor:
    fullname: Messina R.
– volume-title: Intermolecular and Surface Forces
  year: 1992
  ident: ref20/cit20
  contributor:
    fullname: Israelachvili J.
– volume: 16
  start-page: 142
  year: 2006
  ident: ref10/cit10
  publication-title: Curr. Opin. Str. Bio.
  doi: 10.1016/j.sbi.2006.03.001
  contributor:
    fullname: Koehl P.
– volume: 104
  start-page: 1475
  year: 2006
  ident: ref33/cit33
  publication-title: Mol. Phys.
  doi: 10.1080/00268970600551155
  contributor:
    fullname: Avendaño C.
– volume: 128
  start-page: 044506
  year: 2008
  ident: ref34/cit34
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2823736
  contributor:
    fullname: Avendaño C.
– volume: 80
  start-page: 021501
  year: 2009
  ident: ref30/cit30
  publication-title: Phys. Rev. E
  doi: 10.1103/PhysRevE.80.021501
  contributor:
    fullname: Guerrero-García G. I.
– volume: 119
  start-page: 11556
  year: 2003
  ident: ref14/cit14
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1624364
  contributor:
    fullname: Yakub E.
– volume: 131
  start-page: 194907
  year: 2009
  ident: ref46/cit46
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.3264950
  contributor:
    fullname: Yin D.-W.
– volume: 4
  start-page: 234
  year: 2003
  ident: ref21/cit21
  publication-title: ChemPhysChem
  doi: 10.1002/cphc.200390040
  contributor:
    fullname: Quesada-Pérez M.
– volume: 470
  start-page: 67
  year: 2009
  ident: ref35/cit35
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/j.cplett.2009.01.017
  contributor:
    fullname: Avendaño C.
– volume: 297
  start-page: 221
  year: 2004
  ident: ref28/cit28
  publication-title: Chem. Phys.
  doi: 10.1016/j.chemphys.2003.10.030
  contributor:
    fullname: Zhang Z.
– volume: 21
  start-page: 113102
  year: 2009
  ident: ref22/cit22
  publication-title: J. Phys.: Condens. Matter
  contributor:
    fullname: Messina R.
– volume: 30
  start-page: 864
  year: 2009
  ident: ref5/cit5
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.21209
  contributor:
    fullname: Friedrichs M. S.
– volume: 373
  start-page: 27
  year: 1980
  ident: ref9/cit9
  publication-title: Philos. Trans. R. Soc. London, Ser. A
  contributor:
    fullname: de Leeuw S. W.
– volume: 117
  start-page: 1
  year: 1995
  ident: ref25/cit25
  publication-title: J. Comput. Phys.
  doi: 10.1006/jcph.1995.1039
  contributor:
    fullname: Plimpton S.
– volume: 103
  start-page: 8577
  year: 1995
  ident: ref12/cit12
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.470117
  contributor:
    fullname: Essmann U.
– volume: 28
  start-page: 2618
  year: 2007
  ident: ref3/cit3
  publication-title: J. Comput. Chem.
  doi: 10.1002/jcc.20829
  contributor:
    fullname: Stone J. E.
– ident: ref11/cit11
  doi: 10.1016/S1063-5823(08)00002-1
– volume: 123
  start-page: 034703
  year: 2005
  ident: ref37/cit37
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1949168
  contributor:
    fullname: Guerrero-García G. I.
– volume: 63
  start-page: 1381
  year: 1959
  ident: ref19/cit19
  publication-title: J. Phys. Chem.
  doi: 10.1021/j150579a011
  contributor:
    fullname: Nightingale E. R.
– volume: 132
  start-page: 104105
  year: 2010
  ident: ref40/cit40
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.3354120
  contributor:
    fullname: dos Santos A. P.
SSID ssj0033423
Score 2.2230399
Snippet We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub...
SourceID proquest
crossref
pubmed
acs
SourceType Aggregation Database
Index Database
Publisher
StartPage 3058
SubjectTerms Statistical Mechanics
Title A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics
URI http://dx.doi.org/10.1021/ct100365c
https://www.ncbi.nlm.nih.gov/pubmed/26616769
https://search.proquest.com/docview/1738479314
Volume 6
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwhV3JTsMwEB2xHODCvpRNZrmmxPGS5FgVCkKCCxRxi8ZOIlVAgkhy4euxs1QgKNwdy5qxPS-eN28AzliAiR-aAxhjjA4Xqe8ozkNHUOYH0uXc0zaje3snr8f85kk8zcHpjAy-R891Sa1oitDzsOhZ5qDFP8P77rplVsKuFkXlVmqSBp180NdPbejRxffQMwNP1nFltAoXXXVOQyd57lel6uuPn2KNfy15DVZaXEkGzUZYh7kk24ClYdfObRMeB-TKilNPdEHa6gATtYjFnKSWCH5tq5AykqdkmFcv-asi9YNhU_tAJhm57Zrpkoumk32xBePR5cPw2mmbKjhognPpUM10IDULaYoSaeyhShBFwDRVjKGfKpQponali5Sa_1dBzXCBrkhCT9GUbcNClmfJLhA39kQipTIYJuYsdo2TJdMcQ86tpo3bgyNj9ag9FEVU57s9Gk3N04OTziHRWyOu8dug485VkTGZzWdgluSVmc9ngX0YpLwHO40Pp9NY3GHZu3v_rWEflmtCQE1SOYCF8r1KDg3OKNVRvc8-AciUymA
link.rule.ids 315,786,790,2782,27109,27957,27958,57093,57143
linkProvider American Chemical Society
linkToHtml http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV3JTsQwDI1YDnBhX4Y1IK6FplnaHkfDMsDMXFjErXLSVhoBLaLtha8nSdthEQjuqWXZSf0S288IHdEAEj_UBzCGGBzGU9-RjIUOJ9QPhMuYp0xGdzgS_Tt29cAfGpoc0wujlSi0pMIm8T_YBciJKonhTuFqGs1yX9_DDQzq3bR_XWqY7Cw3KjOMkyRoWYQ-f2oikCq-RqBfYKUNL-eL9Zwiq5itKnk8rkp5rN6-cTb-T_MltNCgTNytt8UymkqyFTTXa4e7raL7Lr4wVNVjVeCmV0DHMGwQKLaEwc9NT1KG8xT38uopf5bYPh_WnRB4nOFhO1oXn9Zz7Ys1dHd-dtvrO82IBQd0qC4doqgKhKIhSUEAiT2QCQAPqCKSUvBTCSIFUK5wgRB9m-VEL-fg8iT0JEnpOprJ8izZRNiNPZ4IITWiiRmNXe1yQRWDkDHDcON20J62TtQckSKy2W-PRBPzdNBh65fopaba-GnRQeuxSJvMZDcgS_JKy_NpYJ4JCeugjdqVEzEGhZha3q2_dNhHc_3b4SAaXI6ut9G8LRWw5Ss7aKZ8rZJdjUBKuWe33jsYNNLL
linkToPdf http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV1JT-UwDLZYJODCvjwYIIy4FppmaXtEj3nsizSAuFVO2koIaBHtu_DrSdL2iUGg4Z5Glh3XX2L7M8AuizALY-OAKabocZGHnuI89gRlYSR9zgNtM7oXl_L4lp_ei_v2omh7YYwQldmpckl869Uvad4yDNB9XVPLnyL0OEwKO7jbQqH-3-7PyyybneNH5ZZ1kkYdk9DHT20U0tW_UegbaOlCzGAOrkbCucqSx71hrfb02yfexp9LPw-zLdokB83xWICxrFiE6X435G0J7g7IkaWsftAVaXsGTCwjFokSRxz83PYmFaTMSb8cPpXPirhnxKYjgjwU5KIbsUsOm_n21TLcDv7c9I-9dtSChyZk1x7VTEdSs5jmKJGmAaoMUURMU8UYhrlCmSNqX_pIqbnVCmqWC_RFFgeK5mwFJoqyyNaA-GkgMimVQTYpZ6lvTC-Z5hhzbplu_B5sGQ0lratUicuCBzQZqacHvzvbJC8N5cZXi3Y6qyVGZTbLgUVWDs1-IYvscyHlPVhtzDnaxqIRW9O7_j8ZtmHq-nCQnJ9cnm3AjKsYcFUsv2Cifh1mmwaI1GrLnb53DHDVRQ
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=A+Graphics+Processing+Unit+Implementation+of+Coulomb+Interaction+in+Molecular+Dynamics&rft.jtitle=Journal+of+chemical+theory+and+computation&rft.au=Jha%2C+Prateek+K&rft.au=Sknepnek%2C+Rastko&rft.au=Guerrero-Garc%C3%ADa%2C+Guillermo+Iv%C3%A1n&rft.au=Olvera+de+la+Cruz%2C+Monica&rft.date=2010-10-12&rft.issn=1549-9618&rft.volume=6&rft.issue=10&rft.spage=3058&rft.epage=3065&rft_id=info:doi/10.1021%2Fct100365c&rft.externalDBID=NO_FULL_TEXT
thumbnail_l http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1549-9618&client=summon
thumbnail_m http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1549-9618&client=summon
thumbnail_s http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1549-9618&client=summon