The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06: - 752 New tool poisson_integrator_conv https://github.com/Colvars/colvars/pull/752 (@jhenin) - 733 Custom grids for all biases https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin) - 776 Avoid error in acos and asin with fast-math https://github.com/Colvars/colvars/pull/776 (@jhenin) - 773 fix: fix the clang build test failure of OPES https://github.com/Colvars/colvars/pull/773 (@HanatoK) - 768 fix: clamp the input values of asin and acos in case of fast math on aarch64 https://github.com/Colvars/colvars/pull/768 (@HanatoK) - 761 Add debug code for the Jacobi failure https://github.com/Colvars/colvars/pull/761 (@HanatoK) - 759 min_image fix; Saves long runs from crashes; https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA) - 757 Fix MSVC OpenMP issue https://github.com/Colvars/colvars/pull/757 (@HanatoK) - 755 Fix indentation of 'Init CVC' message in standard output https://github.com/Colvars/colvars/pull/755 (@jhenin) - 750 Optimize and simplify the calculation of dihedral gradients https://github.com/Colvars/colvars/pull/750 (@HanatoK) - 749 Add references to new Colvars paper https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin) - 740 Report the specific C++ standard at init time, stop warning about C++97/03 https://github.com/Colvars/colvars/pull/740 (@giacomofiorin) - 731 Improve detection of hard/mathematical boundaries https://github.com/Colvars/colvars/pull/731 (@giacomofiorin) - 729 Optimize the fit gradients https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin) - 728 Fix undefined behavior when getting the current working directory from std::filesystem https://github.com/Colvars/colvars/pull/728 (@giacomofiorin) - 727 Add patchversion scripting command https://github.com/Colvars/colvars/pull/727 (@giacomofiorin) - 724 Fix gradients and metric functions of distanceDir https://github.com/Colvars/colvars/pull/724 (@giacomofiorin) - 715 Add missing rotation in orientation component https://github.com/Colvars/colvars/pull/715 (@giacomofiorin) - 713 fix: try to solve #87 for non-scala components https://github.com/Colvars/colvars/pull/713 (@HanatoK) - 709 Implementation of OPES in Colvars https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin) - 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off https://github.com/Colvars/colvars/pull/706 (@alphataubio) - 570 enable use of CVs defined by PyTorch neural network models https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin) Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
684 lines
32 KiB
C++
684 lines
32 KiB
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paper_count_[std::string("Thompson2022")] = 0;
|
||
paper_url_[std::string("Thompson2022")] = "https://doi.org/10.1016/j.cpc.2021.108171";
|
||
paper_bibtex_[std::string("Thompson2022")] =
|
||
"\n"
|
||
"@article{Thompson2022,\n"
|
||
" title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales},\n"
|
||
" author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.},\n"
|
||
" journal = {Comp. Phys. Comm.},\n"
|
||
" volume = {271},\n"
|
||
" pages = {108171},\n"
|
||
" year = {2022},\n"
|
||
" doi = {10.1016/j.cpc.2021.108171},\n"
|
||
" url = {https://doi.org/10.1016/j.cpc.2021.108171}\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("Shen2015")] = 0;
|
||
paper_url_[std::string("Shen2015")] = "https://doi.org/10.1371/journal.pcbi.1004368";
|
||
paper_bibtex_[std::string("Shen2015")] =
|
||
"\n"
|
||
"@article{Shen2015,\n"
|
||
" title = {Structural refinement of proteins by restrained molecular dynamics simulations with non-interacting molecular fragments},\n"
|
||
" author = {Shen, Rong and Han, Wei and Fiorin, Giacomo and Islam, Shahidul M and Schulten, Klaus and Roux, Beno{\\^\\i}t},\n"
|
||
" journal = {{PLoS} Comput. Biol.},\n"
|
||
" volume = {11},\n"
|
||
" year = {2015},\n"
|
||
" number = {10},\n"
|
||
" pages = {e1004368},\n"
|
||
" doi = {10.1371/journal.pcbi.1004368},\n"
|
||
" pmid = {26505197},\n"
|
||
" url = {https://doi.org/10.1371/journal.pcbi.1004368}\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("Wells2007")] = 0;
|
||
paper_url_[std::string("Wells2007")] = "https://doi.org/10.1063/1.2770738";
|
||
paper_bibtex_[std::string("Wells2007")] =
|
||
"\n"
|
||
"@article{Wells2007,\n"
|
||
" author = {Wells, David B. and Abramkina, Volha and Aksimentiev, Aleksei},\n"
|
||
" title = {Exploring transmembrane transport through $\\alpha$-hemolysin with grid-steered molecular dynamics},\n"
|
||
" journal = {J. Chem. Phys.},\n"
|
||
" year = {2007},\n"
|
||
" volume = {127},\n"
|
||
" number = {12},\n"
|
||
" pages = {125101},\n"
|
||
" doi = {10.1063/1.2770738},\n"
|
||
" pmid = {17902937},\n"
|
||
" url = {https://doi.org/10.1063/1.2770738}\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("White2014")] = 0;
|
||
paper_url_[std::string("White2014")] = "https://doi.org/10.1021/ct500320c";
|
||
paper_bibtex_[std::string("White2014")] =
|
||
"\n"
|
||
"@article{White2014,\n"
|
||
" author = {White, Andrew D.{} and Voth, Gregory A.{}},\n"
|
||
" title = {Efficient and minimal method to bias molecular simulations with experimental data},\n"
|
||
" journal = {J. Chem. Theory Comput.},\n"
|
||
" year = {2014},\n"
|
||
" volume = {10},\n"
|
||
" number = {8},\n"
|
||
" pages = {3023-–3030},\n"
|
||
" doi = {10.1021/ct500320c},\n"
|
||
" pmid = {26588273},\n"
|
||
" url = {https://doi.org/10.1021/ct500320c}\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("Invernizzi2020")] = 0;
|
||
paper_url_[std::string("Invernizzi2020")] = "https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497";
|
||
paper_bibtex_[std::string("Invernizzi2020")] =
|
||
"\n"
|
||
"@article{Invernizzi2020,\n"
|
||
" title = {Rethinking {Metadynamics}: {From} {Bias} {Potentials} to {Probability} {Distributions}},\n"
|
||
" volume = {11},\n"
|
||
" issn = {1948-7185, 1948-7185},\n"
|
||
" shorttitle = {Rethinking {Metadynamics}},\n"
|
||
" url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497},\n"
|
||
" doi = {10.1021/acs.jpclett.0c00497},\n"
|
||
" number = {7},\n"
|
||
" urldate = {2020-09-30},\n"
|
||
" journal = {J. Phys. Chem. Lett.},\n"
|
||
" author = {Invernizzi, Michele and Parrinello, Michele},\n"
|
||
" month = apr,\n"
|
||
" year = {2020},\n"
|
||
" pages = {2731--2736},\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("Invernizzi2022")] = 0;
|
||
paper_url_[std::string("Invernizzi2022")] = "https://doi.org/10.1021/acs.jctc.2c00152";
|
||
paper_bibtex_[std::string("Invernizzi2022")] =
|
||
"\n"
|
||
"@article{Invernizzi2022,\n"
|
||
" title = {Exploration vs {Convergence} {Speed} in {Adaptive}-{Bias} {Enhanced} {Sampling}},\n"
|
||
" volume = {18},\n"
|
||
" issn = {1549-9618},\n"
|
||
" url = {https://doi.org/10.1021/acs.jctc.2c00152},\n"
|
||
" doi = {10.1021/acs.jctc.2c00152},\n"
|
||
" number = {6},\n"
|
||
" urldate = {2024-07-02},\n"
|
||
" journal = {J. Chem. Theory Comput.},\n"
|
||
" author = {Invernizzi, Michele and Parrinello, Michele},\n"
|
||
" month = jun,\n"
|
||
" year = {2022},\n"
|
||
" pages = {3988--3996},\n"
|
||
"}\n";
|
||
|
||
paper_count_[std::string("n/a")] = 0;
|
||
paper_url_[std::string("n/a")] = "";
|
||
paper_bibtex_[std::string("n/a")] = "";
|
||
|
||
feature_count_[std::string("GROMACS engine")] = 0;
|
||
feature_paper_map_[std::string("GROMACS engine")] = "Abraham2015";
|
||
|
||
feature_count_[std::string("BAOA integrator")] = 0;
|
||
feature_paper_map_[std::string("BAOA integrator")] = "BouRabee2010";
|
||
|
||
feature_count_[std::string("reweightaMD colvar bias implementation (NAMD)")] = 0;
|
||
feature_paper_map_[std::string("reweightaMD colvar bias implementation (NAMD)")] = "Chen2021";
|
||
|
||
feature_count_[std::string("neuralNetwork colvar component")] = 0;
|
||
feature_paper_map_[std::string("neuralNetwork colvar component")] = "Chen2022";
|
||
|
||
feature_count_[std::string("Multiple-walker ABF implementation")] = 0;
|
||
feature_paper_map_[std::string("Multiple-walker ABF implementation")] = "Comer2014c";
|
||
|
||
feature_count_[std::string("Symmetry-adapted RMSD")] = 0;
|
||
feature_paper_map_[std::string("Symmetry-adapted RMSD")] = "Ebrahimi2022";
|
||
|
||
feature_count_[std::string("Colvars module")] = 0;
|
||
feature_paper_map_[std::string("Colvars module")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-NAMD interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-NAMD interface")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-LAMMPS interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-LAMMPS interface")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Colvars-VMD interface (command line)")] = 0;
|
||
feature_paper_map_[std::string("Colvars-VMD interface (command line)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distance colvar component")] = 0;
|
||
feature_paper_map_[std::string("distance colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceXY colvar component (derived from distanceZ)")] = 0;
|
||
feature_paper_map_[std::string("distanceXY colvar component (derived from distanceZ)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceZ colvar component")] = 0;
|
||
feature_paper_map_[std::string("distanceZ colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceVec colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("distanceVec colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceDir colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("distanceDir colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("distanceInv colvar component")] = 0;
|
||
feature_paper_map_[std::string("distanceInv colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("angle colvar component")] = 0;
|
||
feature_paper_map_[std::string("angle colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("dihedral colvar component")] = 0;
|
||
feature_paper_map_[std::string("dihedral colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("coordNum colvar component")] = 0;
|
||
feature_paper_map_[std::string("coordNum colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("selfCoordNum colvar component")] = 0;
|
||
feature_paper_map_[std::string("selfCoordNum colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("groupCoord colvar component (derived from distance)")] = 0;
|
||
feature_paper_map_[std::string("groupCoord colvar component (derived from distance)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("hBond colvar component")] = 0;
|
||
feature_paper_map_[std::string("hBond colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("rmsd colvar component")] = 0;
|
||
feature_paper_map_[std::string("rmsd colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("eigenvector colvar component")] = 0;
|
||
feature_paper_map_[std::string("eigenvector colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("gyration colvar component")] = 0;
|
||
feature_paper_map_[std::string("gyration colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("inertia colvar component (derived from gyration)")] = 0;
|
||
feature_paper_map_[std::string("inertia colvar component (derived from gyration)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("inertiaZ colvar component (derived from inertia)")] = 0;
|
||
feature_paper_map_[std::string("inertiaZ colvar component (derived from inertia)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientation colvar component")] = 0;
|
||
feature_paper_map_[std::string("orientation colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Moving frame of reference")] = 0;
|
||
feature_paper_map_[std::string("Moving frame of reference")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Optimal rotation via flexible fitting")] = 0;
|
||
feature_paper_map_[std::string("Optimal rotation via flexible fitting")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientationAngle colvar component (derived from orientation)")] = 0;
|
||
feature_paper_map_[std::string("orientationAngle colvar component (derived from orientation)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("orientationProj colvar component (derived from orientationAngle)")] = 0;
|
||
feature_paper_map_[std::string("orientationProj colvar component (derived from orientationAngle)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("spinAngle colvar component (derived from tilt)")] = 0;
|
||
feature_paper_map_[std::string("spinAngle colvar component (derived from tilt)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("tilt colvar component (derived from orientationProj)")] = 0;
|
||
feature_paper_map_[std::string("tilt colvar component (derived from orientationProj)")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("alpha colvar component")] = 0;
|
||
feature_paper_map_[std::string("alpha colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("dihedralPC colvar component")] = 0;
|
||
feature_paper_map_[std::string("dihedralPC colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("cartesian colvar component")] = 0;
|
||
feature_paper_map_[std::string("cartesian colvar component")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Linear and polynomial combination of colvar components")] = 0;
|
||
feature_paper_map_[std::string("Linear and polynomial combination of colvar components")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Metadynamics colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Metadynamics colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Multiple-walker metadynamics colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Multiple-walker metadynamics colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Harmonic colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Harmonic colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("harmonicWalls colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("harmonicWalls colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Linear colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Linear colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("Histogram colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("Histogram colvar bias implementation")] = "Fiorin2013";
|
||
|
||
feature_count_[std::string("mapTotal colvar component")] = 0;
|
||
feature_paper_map_[std::string("mapTotal colvar component")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Volumetric map-based collective variables")] = 0;
|
||
feature_paper_map_[std::string("Volumetric map-based collective variables")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Multi-Map collective variables")] = 0;
|
||
feature_paper_map_[std::string("Multi-Map collective variables")] = "Fiorin2020";
|
||
|
||
feature_count_[std::string("Colvars-GROMACS interface")] = 0;
|
||
feature_paper_map_[std::string("Colvars-GROMACS interface")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("gspath colvar component")] = 0;
|
||
feature_paper_map_[std::string("gspath colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("gzpath colvar component")] = 0;
|
||
feature_paper_map_[std::string("gzpath colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("linearCombination colvar component")] = 0;
|
||
feature_paper_map_[std::string("linearCombination colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("gspathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("gspathCV colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("gzpathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("gzpathCV colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("aspathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("aspathCV colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("azpathCV colvar component")] = 0;
|
||
feature_paper_map_[std::string("azpathCV colvar component")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("Custom functions (Lepton)")] = 0;
|
||
feature_paper_map_[std::string("Custom functions (Lepton)")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("Scripted functions (Tcl)")] = 0;
|
||
feature_paper_map_[std::string("Scripted functions (Tcl)")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("ABMD bias")] = 0;
|
||
feature_paper_map_[std::string("ABMD bias")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("Updated multiple-walker ABF implementation")] = 0;
|
||
feature_paper_map_[std::string("Updated multiple-walker ABF implementation")] = "Fiorin2024";
|
||
|
||
feature_count_[std::string("Umbrella-integration eABF estimator")] = 0;
|
||
feature_paper_map_[std::string("Umbrella-integration eABF estimator")] = "Fu2016";
|
||
|
||
feature_count_[std::string("polarTheta colvar component")] = 0;
|
||
feature_paper_map_[std::string("polarTheta colvar component")] = "Fu2017";
|
||
|
||
feature_count_[std::string("polarPhi colvar component")] = 0;
|
||
feature_paper_map_[std::string("polarPhi colvar component")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = 0;
|
||
feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = 0;
|
||
feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = 0;
|
||
feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = "Fu2017";
|
||
|
||
feature_count_[std::string("dipoleAngle colvar component")] = 0;
|
||
feature_paper_map_[std::string("dipoleAngle colvar component")] = "Garate2019";
|
||
|
||
feature_count_[std::string("dipoleMagnitude colvar component")] = 0;
|
||
feature_paper_map_[std::string("dipoleMagnitude colvar component")] = "Garate2019";
|
||
|
||
feature_count_[std::string("ABF colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("ABF colvar bias implementation")] = "Henin2010";
|
||
|
||
feature_count_[std::string("Internal-forces free energy estimator")] = 0;
|
||
feature_paper_map_[std::string("Internal-forces free energy estimator")] = "Henin2010";
|
||
|
||
feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0;
|
||
feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021";
|
||
|
||
feature_count_[std::string("VMD engine")] = 0;
|
||
feature_paper_map_[std::string("VMD engine")] = "Humphrey1996";
|
||
|
||
feature_count_[std::string("alchLambda colvar component")] = 0;
|
||
feature_paper_map_[std::string("alchLambda colvar component")] = "Lagardere2023";
|
||
|
||
feature_count_[std::string("alchFLambda colvar component")] = 0;
|
||
feature_paper_map_[std::string("alchFLambda colvar component")] = "Lagardere2023";
|
||
|
||
feature_count_[std::string("Tinker-HP interface")] = 0;
|
||
feature_paper_map_[std::string("Tinker-HP interface")] = "Lagardere2023";
|
||
|
||
feature_count_[std::string("eABF implementation")] = 0;
|
||
feature_paper_map_[std::string("eABF implementation")] = "Lesage2017";
|
||
|
||
feature_count_[std::string("CZAR eABF estimator")] = 0;
|
||
feature_paper_map_[std::string("CZAR eABF estimator")] = "Lesage2017";
|
||
|
||
feature_count_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = 0;
|
||
feature_paper_map_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = "Marinelli2015";
|
||
|
||
feature_count_[std::string("NAMD engine")] = 0;
|
||
feature_paper_map_[std::string("NAMD engine")] = "Phillips2020";
|
||
|
||
feature_count_[std::string("Scalable center-of-mass computation (NAMD)")] = 0;
|
||
feature_paper_map_[std::string("Scalable center-of-mass computation (NAMD)")] = "Phillips2020";
|
||
|
||
feature_count_[std::string("LAMMPS engine")] = 0;
|
||
feature_paper_map_[std::string("LAMMPS engine")] = "Thompson2022";
|
||
|
||
feature_count_[std::string("distancePairs colvar component")] = 0;
|
||
feature_paper_map_[std::string("distancePairs colvar component")] = "Shen2015";
|
||
|
||
feature_count_[std::string("histogramRestraint colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("histogramRestraint colvar bias implementation")] = "Shen2015";
|
||
|
||
feature_count_[std::string("GridForces volumetric map implementation for NAMD")] = 0;
|
||
feature_paper_map_[std::string("GridForces volumetric map implementation for NAMD")] = "Wells2007";
|
||
|
||
feature_count_[std::string("ALB colvar bias implementation")] = 0;
|
||
feature_paper_map_[std::string("ALB colvar bias implementation")] = "White2014";
|
||
|
||
feature_count_[std::string("OPES")] = 0;
|
||
feature_paper_map_[std::string("OPES")] = "Invernizzi2020";
|
||
|
||
feature_count_[std::string("OPES explore or adaptive kernels")] = 0;
|
||
feature_paper_map_[std::string("OPES explore or adaptive kernels")] = "Invernizzi2022";
|
||
|
||
feature_count_[std::string("coordNum pairlist")] = 0;
|
||
feature_paper_map_[std::string("coordNum pairlist")] = "n/a";
|
||
|
||
feature_count_[std::string("torchANN colvar component")] = 0;
|
||
feature_paper_map_[std::string("torchANN colvar component")] = "n/a";
|