const char* pages;
} t_citerec;
+static constexpr int sc_lineWidth = 79;
+
void please_cite(FILE* fp, const char* key)
{
static const t_citerec citedb[] = {
- { "Allen1987a", "M. P. Allen and D. J. Tildesley", "Computer simulation of liquids",
- "Oxford Science Publications", 1, 1987, "1" },
- { "Berendsen95a", "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
+ { "Allen1987a",
+ "M. P. Allen and D. J. Tildesley",
+ "Computer simulation of liquids",
+ "Oxford Science Publications",
+ 1,
+ 1987,
+ "1" },
+ { "Berendsen95a",
+ "H. J. C. Berendsen, D. van der Spoel and R. van Drunen",
"GROMACS: A message-passing parallel molecular dynamics implementation",
- "Comp. Phys. Comm.", 91, 1995, "43-56" },
- { "Berendsen84a", "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
- "Molecular dynamics with coupling to an external bath", "J. Chem. Phys.", 81, 1984,
+ "Comp. Phys. Comm.",
+ 91,
+ 1995,
+ "43-56" },
+ { "Berendsen84a",
+ "H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak",
+ "Molecular dynamics with coupling to an external bath",
+ "J. Chem. Phys.",
+ 81,
+ 1984,
"3684-3690" },
- { "Ryckaert77a", "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
+ { "Ryckaert77a",
+ "J. P. Ryckaert and G. Ciccotti and H. J. C. Berendsen",
"Numerical Integration of the Cartesian Equations of Motion of a System with "
"Constraints; Molecular Dynamics of n-Alkanes",
- "J. Comp. Phys.", 23, 1977, "327-341" },
- { "Miyamoto92a", "S. Miyamoto and P. A. Kollman",
+ "J. Comp. Phys.",
+ 23,
+ 1977,
+ "327-341" },
+ { "Miyamoto92a",
+ "S. Miyamoto and P. A. Kollman",
"SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
- "J. Comp. Chem.", 13, 1992, "952-962" },
- { "Cromer1968a", "D. T. Cromer & J. B. Mann",
+ "J. Comp. Chem.",
+ 13,
+ 1992,
+ "952-962" },
+ { "Cromer1968a",
+ "D. T. Cromer & J. B. Mann",
"X-ray scattering factors computed from numerical Hartree-Fock wave functions",
- "Acta Cryst. A", 24, 1968, "321" },
- { "Barth95a", "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
- "Algorithms for Constrained Molecular Dynamics", "J. Comp. Chem.", 16, 1995, "1192-1209" },
+ "Acta Cryst. A",
+ 24,
+ 1968,
+ "321" },
+ { "Barth95a",
+ "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
+ "Algorithms for Constrained Molecular Dynamics",
+ "J. Comp. Chem.",
+ 16,
+ 1995,
+ "1192-1209" },
{ "Essmann95a",
"U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen ",
- "A smooth particle mesh Ewald method", "J. Chem. Phys.", 103, 1995, "8577-8592" },
- { "Torda89a", "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
+ "A smooth particle mesh Ewald method",
+ "J. Chem. Phys.",
+ 103,
+ 1995,
+ "8577-8592" },
+ { "Torda89a",
+ "A. E. Torda and R. M. Scheek and W. F. van Gunsteren",
"Time-dependent distance restraints in molecular dynamics simulations",
- "Chem. Phys. Lett.", 157, 1989, "289-294" },
- { "Tironi95a", "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
- "Generalized reaction field method for molecular dynamics simulations", "J. Chem. Phys",
- 102, 1995, "5451-5459" },
- { "Hess97a", "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
- "LINCS: A Linear Constraint Solver for molecular simulations", "J. Comp. Chem.", 18, 1997,
+ "Chem. Phys. Lett.",
+ 157,
+ 1989,
+ "289-294" },
+ { "Tironi95a",
+ "I. G. Tironi and R. Sperb and P. E. Smith and W. F. van Gunsteren",
+ "Generalized reaction field method for molecular dynamics simulations",
+ "J. Chem. Phys",
+ 102,
+ 1995,
+ "5451-5459" },
+ { "Hess97a",
+ "B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije",
+ "LINCS: A Linear Constraint Solver for molecular simulations",
+ "J. Comp. Chem.",
+ 18,
+ 1997,
"1463-1472" },
- { "Hess2008a", "B. Hess",
+ { "Hess2008a",
+ "B. Hess",
"P-LINCS: A Parallel Linear Constraint Solver for molecular simulation",
- "J. Chem. Theory Comput.", 4, 2008, "116-122" },
- { "Hess2008b", "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
+ "J. Chem. Theory Comput.",
+ 4,
+ 2008,
+ "116-122" },
+ { "Hess2008b",
+ "B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl",
"GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular "
"simulation",
- "J. Chem. Theory Comput.", 4, 2008, "435-447" },
- { "Hub2010", "J. S. Hub, B. L. de Groot and D. van der Spoel",
+ "J. Chem. Theory Comput.",
+ 4,
+ 2008,
+ "435-447" },
+ { "Hub2010",
+ "J. S. Hub, B. L. de Groot and D. van der Spoel",
"g_wham - A free weighted histogram analysis implementation including robust error and "
"autocorrelation estimates",
- "J. Chem. Theory Comput.", 6, 2010, "3713-3720" },
- { "In-Chul99a", "Y. In-Chul and M. L. Berkowitz",
- "Ewald summation for systems with slab geometry", "J. Chem. Phys.", 111, 1999,
+ "J. Chem. Theory Comput.",
+ 6,
+ 2010,
+ "3713-3720" },
+ { "In-Chul99a",
+ "Y. In-Chul and M. L. Berkowitz",
+ "Ewald summation for systems with slab geometry",
+ "J. Chem. Phys.",
+ 111,
+ 1999,
"3155-3162" },
{ "DeGroot97a",
"B. L. de Groot and D. M. F. van Aalten and R. M. Scheek and A. Amadei and G. Vriend and "
"H. J. C. Berendsen",
- "Prediction of Protein Conformational Freedom From Distance Constrains", "Proteins", 29,
- 1997, "240-251" },
- { "Spoel98a", "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
+ "Prediction of Protein Conformational Freedom From Distance Constrains",
+ "Proteins",
+ 29,
+ 1997,
+ "240-251" },
+ { "Spoel98a",
+ "D. van der Spoel and P. J. van Maaren and H. J. C. Berendsen",
"A systematic study of water models for molecular simulation. Derivation of models "
"optimized for use with a reaction-field.",
- "J. Chem. Phys.", 108, 1998, "10220-10230" },
- { "Wishart98a", "D. S. Wishart and A. M. Nip",
- "Protein Chemical Shift Analysis: A Practical Guide", "Biochem. Cell Biol.", 76, 1998,
+ "J. Chem. Phys.",
+ 108,
+ 1998,
+ "10220-10230" },
+ { "Wishart98a",
+ "D. S. Wishart and A. M. Nip",
+ "Protein Chemical Shift Analysis: A Practical Guide",
+ "Biochem. Cell Biol.",
+ 76,
+ 1998,
"153-163" },
- { "Maiorov95", "V. N. Maiorov and G. M. Crippen",
+ { "Maiorov95",
+ "V. N. Maiorov and G. M. Crippen",
"Size-Independent Comparison of Protein Three-Dimensional Structures",
- "PROTEINS: Struct. Funct. Gen.", 22, 1995, "273-283" },
- { "Feenstra99", "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
+ "PROTEINS: Struct. Funct. Gen.",
+ 22,
+ 1995,
+ "273-283" },
+ { "Feenstra99",
+ "K. A. Feenstra and B. Hess and H. J. C. Berendsen",
"Improving Efficiency of Large Time-scale Molecular Dynamics Simulations of "
"Hydrogen-rich Systems",
- "J. Comput. Chem.", 20, 1999, "786-798" },
+ "J. Comput. Chem.",
+ 20,
+ 1999,
+ "786-798" },
{ "Lourenco2013a",
"Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David van der "
"Spoel and Luciano T. Costa",
"Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium "
"Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View",
- "Environ. Sci. Technol.", 47, 2013, "7421-7429" },
- { "Timneanu2004a", "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
- "Auger Electron Cascades in Water and Ice", "Chem. Phys.", 299, 2004, "277-283" },
- { "Pascal2011a", "T. A. Pascal and S. T. Lin and W. A. Goddard III",
+ "Environ. Sci. Technol.",
+ 47,
+ 2013,
+ "7421-7429" },
+ { "Timneanu2004a",
+ "N. Timneanu and C. Caleman and J. Hajdu and D. van der Spoel",
+ "Auger Electron Cascades in Water and Ice",
+ "Chem. Phys.",
+ 299,
+ 2004,
+ "277-283" },
+ { "Pascal2011a",
+ "T. A. Pascal and S. T. Lin and W. A. Goddard III",
"Thermodynamics of liquids: standard molar entropies and heat capacities of common "
"solvents from 2PT molecular dynamics",
- "Phys. Chem. Chem. Phys.", 13, 2011, "169-181" },
- { "Caleman2008a", "C. Caleman and D. van der Spoel",
+ "Phys. Chem. Chem. Phys.",
+ 13,
+ 2011,
+ "169-181" },
+ { "Caleman2008a",
+ "C. Caleman and D. van der Spoel",
"Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study",
- "Angew. Chem. Int. Ed", 47, 2008, "1417-1420" },
+ "Angew. Chem. Int. Ed",
+ 47,
+ 2008,
+ "1417-1420" },
{ "Caleman2011b",
"C. Caleman and P. J. van Maaren and M. Hong and J. S. Hub and L. T. da Costa and D. van "
"der Spoel",
"Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat "
"Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion "
"Coefficient, and Dielectric Constant",
- "J. Chem. Theo. Comp.", 8, 2012, "61" },
- { "Lindahl2001a", "E. Lindahl and B. Hess and D. van der Spoel",
- "GROMACS 3.0: A package for molecular simulation and trajectory analysis", "J. Mol. Mod.",
- 7, 2001, "306-317" },
- { "Wang2001a", "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
- "Solvation model based on weighted solvent accessible surface area", "J. Phys. Chem. B",
- 105, 2001, "5055-5067" },
- { "Eisenberg86a", "D. Eisenberg and A. D. McLachlan",
- "Solvation energy in protein folding and binding", "Nature", 319, 1986, "199-203" },
- { "Bondi1964a", "A. Bondi", "van der Waals Volumes and Radii", "J. Phys. Chem.", 68, 1964,
+ "J. Chem. Theo. Comp.",
+ 8,
+ 2012,
+ "61" },
+ { "Lindahl2001a",
+ "E. Lindahl and B. Hess and D. van der Spoel",
+ "GROMACS 3.0: A package for molecular simulation and trajectory analysis",
+ "J. Mol. Mod.",
+ 7,
+ 2001,
+ "306-317" },
+ { "Wang2001a",
+ "J. Wang and W. Wang and S. Huo and M. Lee and P. A. Kollman",
+ "Solvation model based on weighted solvent accessible surface area",
+ "J. Phys. Chem. B",
+ 105,
+ 2001,
+ "5055-5067" },
+ { "Eisenberg86a",
+ "D. Eisenberg and A. D. McLachlan",
+ "Solvation energy in protein folding and binding",
+ "Nature",
+ 319,
+ 1986,
+ "199-203" },
+ { "Bondi1964a",
+ "A. Bondi",
+ "van der Waals Volumes and Radii",
+ "J. Phys. Chem.",
+ 68,
+ 1964,
"441-451" },
{ "Eisenhaber95",
"Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and Michael "
"Scharf",
"The Double Cube Lattice Method: Efficient Approaches to Numerical Integration of "
"Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies",
- "J. Comp. Chem.", 16, 1995, "273-284" },
- { "Hess2002", "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
+ "J. Comp. Chem.",
+ 16,
+ 1995,
+ "273-284" },
+ { "Hess2002",
+ "B. Hess, H. Saint-Martin and H.J.C. Berendsen",
"Flexible constraints: an adiabatic treatment of quantum degrees of freedom, with "
"application to the flexible and polarizable MCDHO model for water",
- "J. Chem. Phys.", 116, 2002, "9602-9610" },
- { "Hess2003", "B. Hess and R.M. Scheek",
+ "J. Chem. Phys.",
+ 116,
+ 2002,
+ "9602-9610" },
+ { "Hess2003",
+ "B. Hess and R.M. Scheek",
"Orientation restraints in molecular dynamics simulations using time and ensemble "
"averaging",
- "J. Magn. Res.", 164, 2003, "19-27" },
- { "Rappe1991a", "A. K. Rappe and W. A. Goddard III",
- "Charge Equillibration for Molecular Dynamics Simulations", "J. Phys. Chem.", 95, 1991,
+ "J. Magn. Res.",
+ 164,
+ 2003,
+ "19-27" },
+ { "Rappe1991a",
+ "A. K. Rappe and W. A. Goddard III",
+ "Charge Equillibration for Molecular Dynamics Simulations",
+ "J. Phys. Chem.",
+ 95,
+ 1991,
"3358-3363" },
- { "Mu2005a", "Y. Mu, P. H. Nguyen and G. Stock",
+ { "Mu2005a",
+ "Y. Mu, P. H. Nguyen and G. Stock",
"Energy landscape of a small peptide revelaed by dihedral angle principal component "
"analysis",
- "Prot. Struct. Funct. Bioinf.", 58, 2005, "45-52" },
- { "Okabe2001a", "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
+ "Prot. Struct. Funct. Bioinf.",
+ 58,
+ 2005,
+ "45-52" },
+ { "Okabe2001a",
+ "T. Okabe and M. Kawata and Y. Okamoto and M. Mikami",
"Replica-exchange {M}onte {C}arlo method for the isobaric-isothermal ensemble",
- "Chem. Phys. Lett.", 335, 2001, "435-439" },
- { "Hukushima96a", "K. Hukushima and K. Nemoto",
+ "Chem. Phys. Lett.",
+ 335,
+ 2001,
+ "435-439" },
+ { "Hukushima96a",
+ "K. Hukushima and K. Nemoto",
"Exchange Monte Carlo Method and Application to Spin Glass Simulations",
- "J. Phys. Soc. Jpn.", 65, 1996, "1604-1608" },
- { "Tropp80a", "J. Tropp",
+ "J. Phys. Soc. Jpn.",
+ 65,
+ 1996,
+ "1604-1608" },
+ { "Tropp80a",
+ "J. Tropp",
"Dipolar Relaxation and Nuclear Overhauser effects in nonrigid molecules: The effect of "
"fluctuating internuclear distances",
- "J. Chem. Phys.", 72, 1980, "6035-6043" },
+ "J. Chem. Phys.",
+ 72,
+ 1980,
+ "6035-6043" },
{ "Bultinck2002a",
"P. Bultinck and W. Langenaeker and P. Lahorte and F. De Proft and P. Geerlings and M. "
"Waroquier and J. P. Tollenaere",
"The electronegativity equalization method I: Parametrization and validation for atomic "
"charge calculations",
- "J. Phys. Chem. A", 106, 2002, "7887-7894" },
- { "Yang2006b", "Q. Y. Yang and K. A. Sharp",
+ "J. Phys. Chem. A",
+ 106,
+ 2002,
+ "7887-7894" },
+ { "Yang2006b",
+ "Q. Y. Yang and K. A. Sharp",
"Atomic charge parameters for the finite difference Poisson-Boltzmann method using "
"electronegativity neutralization",
- "J. Chem. Theory Comput.", 2, 2006, "1152-1167" },
+ "J. Chem. Theory Comput.",
+ 2,
+ 2006,
+ "1152-1167" },
{ "Spoel2005a",
"D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen",
- "GROMACS: Fast, Flexible and Free", "J. Comp. Chem.", 26, 2005, "1701-1719" },
- { "Spoel2006b", "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
+ "GROMACS: Fast, Flexible and Free",
+ "J. Comp. Chem.",
+ 26,
+ 2005,
+ "1701-1719" },
+ { "Spoel2006b",
+ "D. van der Spoel, P. J. van Maaren, P. Larsson and N. Timneanu",
"Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media",
- "J. Phys. Chem. B", 110, 2006, "4393-4398" },
- { "Spoel2006d", "D. van der Spoel and M. M. Seibert",
+ "J. Phys. Chem. B",
+ 110,
+ 2006,
+ "4393-4398" },
+ { "Spoel2006d",
+ "D. van der Spoel and M. M. Seibert",
"Protein folding kinetics and thermodynamics from atomistic simulations",
- "Phys. Rev. Letters", 96, 2006, "238102" },
- { "Palmer94a", "B. J. Palmer",
+ "Phys. Rev. Letters",
+ 96,
+ 2006,
+ "238102" },
+ { "Palmer94a",
+ "B. J. Palmer",
"Transverse-current autocorrelation-function calculations of the shear viscosity for "
"molecular liquids",
- "Phys. Rev. E", 49, 1994, "359-366" },
- { "Bussi2007a", "G. Bussi, D. Donadio and M. Parrinello",
- "Canonical sampling through velocity rescaling", "J. Chem. Phys.", 126, 2007, "014101" },
- { "Hub2006", "J. S. Hub and B. L. de Groot", "Does CO2 permeate through Aquaporin-1?",
- "Biophys. J.", 91, 2006, "842-848" },
- { "Hub2008", "J. S. Hub and B. L. de Groot",
- "Mechanism of selectivity in aquaporins and aquaglyceroporins", "PNAS", 105, 2008,
+ "Phys. Rev. E",
+ 49,
+ 1994,
+ "359-366" },
+ { "Bussi2007a",
+ "G. Bussi, D. Donadio and M. Parrinello",
+ "Canonical sampling through velocity rescaling",
+ "J. Chem. Phys.",
+ 126,
+ 2007,
+ "014101" },
+ { "Hub2006",
+ "J. S. Hub and B. L. de Groot",
+ "Does CO2 permeate through Aquaporin-1?",
+ "Biophys. J.",
+ 91,
+ 2006,
+ "842-848" },
+ { "Hub2008",
+ "J. S. Hub and B. L. de Groot",
+ "Mechanism of selectivity in aquaporins and aquaglyceroporins",
+ "PNAS",
+ 105,
+ 2008,
"1198-1203" },
{ "Friedrich2009",
"M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. "
"L. Ensign, C. M. Bruns, and V. S. Pande",
"Accelerating Molecular Dynamic Simulation on Graphics Processing Units",
- "J. Comp. Chem.", 30, 2009, "864-872" },
- { "Engin2010", "O. Engin, A. Villa, M. Sayar and B. Hess",
+ "J. Comp. Chem.",
+ 30,
+ 2009,
+ "864-872" },
+ { "Engin2010",
+ "O. Engin, A. Villa, M. Sayar and B. Hess",
"Driving Forces for Adsorption of Amphiphilic Peptides to Air-Water Interface",
- "J. Phys. Chem. B", 114, 2010, "11093" },
- { "Wang2010", "H. Wang, F. Dommert, C.Holm",
+ "J. Phys. Chem. B",
+ 114,
+ 2010,
+ "11093" },
+ { "Wang2010",
+ "H. Wang, F. Dommert, C.Holm",
"Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of "
"accuracy and efficiency",
- "J. Chem. Phys. B", 133, 2010, "034117" },
- { "Sugita1999a", "Y. Sugita, Y. Okamoto",
- "Replica-exchange molecular dynamics method for protein folding", "Chem. Phys. Lett.",
- 314, 1999, "141-151" },
- { "Kutzner2011", "C. Kutzner and J. Czub and H. Grubmuller",
+ "J. Chem. Phys. B",
+ 133,
+ 2010,
+ "034117" },
+ { "Sugita1999a",
+ "Y. Sugita, Y. Okamoto",
+ "Replica-exchange molecular dynamics method for protein folding",
+ "Chem. Phys. Lett.",
+ 314,
+ 1999,
+ "141-151" },
+ { "Kutzner2011",
+ "C. Kutzner and J. Czub and H. Grubmuller",
"Keep it Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with "
"GROMACS",
- "J. Chem. Theory Comput.", 7, 2011, "1381-1393" },
+ "J. Chem. Theory Comput.",
+ 7,
+ 2011,
+ "1381-1393" },
{ "Hoefling2011",
"M. Hoefling, N. Lima, D. Haenni, C.A.M. Seidel, B. Schuler, H. Grubmuller",
"Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines "
"through a Hybrid Atomistic Simulation and Monte Carlo Approach",
- "PLoS ONE", 6, 2011, "e19791" },
- { "Hockney1988", "R. W. Hockney and J. W. Eastwood", "Computer simulation using particles",
- "IOP, Bristol", 1, 1988, "1" },
- { "Ballenegger2012", "V. Ballenegger, J.J. Cerda, and C. Holm",
+ "PLoS ONE",
+ 6,
+ 2011,
+ "e19791" },
+ { "Hockney1988",
+ "R. W. Hockney and J. W. Eastwood",
+ "Computer simulation using particles",
+ "IOP, Bristol",
+ 1,
+ 1988,
+ "1" },
+ { "Ballenegger2012",
+ "V. Ballenegger, J.J. Cerda, and C. Holm",
"How to Convert SPME to P3M: Influence Functions and Error Estimates",
- "J. Chem. Theory Comput.", 8, 2012, "936-947" },
+ "J. Chem. Theory Comput.",
+ 8,
+ 2012,
+ "936-947" },
{ "Garmay2012",
"Garmay Yu, Shvetsov A, Karelov D, Lebedev D, Radulescu A, Petukhov M, Isaev-Ivanov V",
"Correlated motion of protein subdomains and large-scale conformational flexibility of "
"RecA protein filament",
- "Journal of Physics: Conference Series", 340, 2012, "012094" },
- { "Kutzner2011b", "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
+ "Journal of Physics: Conference Series",
+ 340,
+ 2012,
+ "012094" },
+ { "Kutzner2011b",
+ "C. Kutzner, H. Grubmuller, B. L. de Groot, and U. Zachariae",
"Computational Electrophysiology: The Molecular Dynamics of Ion Channel Permeation and "
"Selectivity in Atomistic Detail",
- "Biophys. J.", 101, 2011, "809-817" },
+ "Biophys. J.",
+ 101,
+ 2011,
+ "809-817" },
{ "Lundborg2014",
"M. Lundborg, R. Apostolov, D. Spangberg, A. Gardenas, D. van der Spoel and E. Lindahl",
"An efficient and extensible format, library, and API for binary trajectory data from "
"molecular simulations",
- "J. Comput. Chem.", 35, 2014, "260-269" },
+ "J. Comput. Chem.",
+ 35,
+ 2014,
+ "260-269" },
{ "Goga2012",
"N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C. Berendsen",
- "Efficient Algorithms for Langevin and DPD Dynamics", "J. Chem. Theory Comput.", 8, 2012,
+ "Efficient Algorithms for Langevin and DPD Dynamics",
+ "J. Chem. Theory Comput.",
+ 8,
+ 2012,
"3637--3649" },
{ "Pronk2013",
"S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. "
"C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl",
"GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation "
"toolkit",
- "Bioinformatics", 29, 2013, "845-54" },
- { "Pall2015", "S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl",
+ "Bioinformatics",
+ 29,
+ 2013,
+ "845-54" },
+ { "Pall2015",
+ "S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl",
"Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS",
- "In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale", 8759, 2015,
+ "In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale",
+ 8759,
+ 2015,
"3-27" },
{ "Abraham2015",
"M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl",
"GROMACS: High performance molecular simulations through multi-level parallelism from "
"laptops to supercomputers",
- "SoftwareX", 1, 2015, "19-25" },
- { "Ballenegger2009", "V. Ballenegger, A. Arnold, J. J. Cerdà",
+ "SoftwareX",
+ 1,
+ 2015,
+ "19-25" },
+ { "Ballenegger2009",
+ "V. Ballenegger, A. Arnold, J. J. Cerdà",
"Simulations of non-neutral slab systems with long-range electrostatic interactions in "
"two-dimensional periodic boundary conditions",
- "J. Chem. Phys", 131, 2009, "094107" },
- { "Hub2014a", "J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof",
+ "J. Chem. Phys",
+ 131,
+ 2009,
+ "094107" },
+ { "Hub2014a",
+ "J. S. Hub, B. L. de Groot, H. Grubmueller, G. Groenhof",
"Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge",
- "J. Chem. Theory Comput.", 10, 2014, "381-393" },
- { "Spoel2018a", "D. van der Spoel, M. M. Ghahremanpour, J. Lemkul",
+ "J. Chem. Theory Comput.",
+ 10,
+ 2014,
+ "381-393" },
+ { "Spoel2018a",
+ "D. van der Spoel, M. M. Ghahremanpour, J. Lemkul",
"Small Molecule Thermochemistry: A Tool For Empirical Force Field Development",
- "J. Phys. Chem. A", 122, 2018, "8982-8988" },
- { "Lindahl2014", "V. Lindahl, J. Lidmar, B. Hess",
+ "J. Phys. Chem. A",
+ 122,
+ 2018,
+ "8982-8988" },
+ { "Lindahl2014",
+ "V. Lindahl, J. Lidmar, B. Hess",
"Accelerated weight histogram method for exploring free energy landscapes",
- "J. Chem. Phys.", 141, 2014, "044110" },
- { "Bernetti2020", "M. Bernetti, G. Bussi",
- "Pressure control using stochastic cell rescaling", "J. Chem. Phys.", 153, 2020,
+ "J. Chem. Phys.",
+ 141,
+ 2014,
+ "044110" },
+ { "Bernetti2020",
+ "M. Bernetti, G. Bussi",
+ "Pressure control using stochastic cell rescaling",
+ "J. Chem. Phys.",
+ 153,
+ 2020,
"114107" },
- { "Lundborg2021", "M. Lundborg, J. Lidmar, B. Hess",
+ { "Lundborg2021",
+ "M. Lundborg, J. Lidmar, B. Hess",
"The accelerated weight histogram method for alchemical free energy calculations",
- "J. Chem. Phys.", 154, 2021, "204103" },
+ "J. Chem. Phys.",
+ 154,
+ 2021,
+ "204103" },
};
#define NSTR static_cast<int>(asize(citedb))
- int index;
- char* author;
- char* title;
-#define LINE_WIDTH 79
-
if (fp == nullptr)
{
return;
}
- for (index = 0; index < NSTR && (strcmp(citedb[index].key, key) != 0); index++) {}
+ int index = 0;
+ for (; index < NSTR && (strcmp(citedb[index].key, key) != 0); index++) {}
fprintf(fp, "\n++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++\n");
if (index < NSTR)
{
/* Insert newlines */
- author = wrap_lines(citedb[index].author, LINE_WIDTH, 0, FALSE);
- title = wrap_lines(citedb[index].title, LINE_WIDTH, 0, FALSE);
- fprintf(fp, "%s\n%s\n%s %d (%d) pp. %s\n", author, title, citedb[index].journal,
- citedb[index].volume, citedb[index].year, citedb[index].pages);
+ char* author = wrap_lines(citedb[index].author, sc_lineWidth, 0, FALSE);
+ char* title = wrap_lines(citedb[index].title, sc_lineWidth, 0, FALSE);
+ fprintf(fp,
+ "%s\n%s\n%s %d (%d) pp. %s\n",
+ author,
+ title,
+ citedb[index].journal,
+ citedb[index].volume,
+ citedb[index].year,
+ citedb[index].pages);
sfree(author);
sfree(title);
}
return;
}
gmx::TextLineWrapper wrapper;
- wrapper.settings().setLineLength(LINE_WIDTH);
+ wrapper.settings().setLineLength(sc_lineWidth);
wrapper.settings().setFirstLineIndent(0);
const std::string doiString = wrapper.wrapToString(gmxDOI());
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff