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44 | 44 |
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45 | 45 | .. |patreon| raw:: html
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46 | 46 |
|
47 |
| - <a href="https://www.patreon.com/molecularsimulations" target="_blank">patreon</a> |
| 47 | + <a href="https://www.patreon.com/molecularsimulations" target="_blank">patreon</a> |
| 48 | + |
| 49 | +.. |Protein-Data-Bank| raw:: html |
| 50 | + |
| 51 | + <a href="https://www.rcsb.org/structure/1CTA" target="_blank">Protein Data Bank</a> |
| 52 | + |
| 53 | +.. |1cta-pdb| raw:: html |
| 54 | + |
| 55 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level1/protein-in-electrolyte/1cta.pdb" target="_blank">1cta.pdb</a> |
| 56 | + |
| 57 | +.. |trjconv| raw:: html |
| 58 | + |
| 59 | + <a href="https://manual.gromacs.org/current/onlinehelp/gmx-trjconv.html" target="_blank">trjconv</a> |
| 60 | + |
| 61 | +.. |empty.gro| raw:: html |
| 62 | + |
| 63 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/empty.gro" target="_blank">empty.gro</a> |
| 64 | + |
| 65 | +.. |Gromos87| raw:: html |
| 66 | + |
| 67 | + <a href="https://manual.gromacs.org/archive/5.0.4/online/gro.html" target="_blank">Gromos87</a> |
| 68 | + |
| 69 | +.. |so4.gro| raw:: html |
| 70 | + |
| 71 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/so4.gro" target="_blank">so4.gro</a> |
| 72 | + |
| 73 | +.. |insert-molecules| raw:: html |
| 74 | + |
| 75 | + <a href="https://manual.gromacs.org/2025.1/onlinehelp/gmx-insert-molecules.html" target="_blank">insert-molecules</a> |
| 76 | + |
| 77 | +.. |na.gro| raw:: html |
| 78 | + |
| 79 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/na.gro" target="_blank">na.gro</a> |
| 80 | + |
| 81 | +.. |h2o.gro| raw:: html |
| 82 | + |
| 83 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/h2o.gro" target="_blank">h2o.gro</a> |
| 84 | + |
| 85 | +.. |conf_gro_tutorial1| raw:: html |
| 86 | + |
| 87 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/conf.gro" target="_blank">conf.gro</a> |
| 88 | + |
| 89 | +.. |topol-SO4.top| raw:: html |
| 90 | + |
| 91 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/topol.top" target="_blank">topol.top</a> |
| 92 | + |
| 93 | +.. |forcefield.itp| raw:: html |
| 94 | + |
| 95 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/ff/forcefield.itp" target="_blank">forcefield.itp</a> |
| 96 | + |
| 97 | +.. |h2o.itp| raw:: html |
| 98 | + |
| 99 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/ff/h2o.itp" target="_blank">h2o.itp</a> |
| 100 | + |
| 101 | +.. |na.itp| raw:: html |
| 102 | + |
| 103 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/ff/na.itp" target="_blank">na.itp</a> |
| 104 | + |
| 105 | +.. |so4.itp| raw:: html |
| 106 | + |
| 107 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/tutorial1/ff/so4.itp" target="_blank">so4.itp</a> |
| 108 | + |
| 109 | +.. |steepest-descent| raw:: html |
| 110 | + |
| 111 | + <a href="https://manual.gromacs.org/current/reference-manual/algorithms/energy-minimization.html" target="_blank">steepest-descent</a> |
| 112 | + |
| 113 | +.. |grace| raw:: html |
| 114 | + |
| 115 | + <a href="https://plasma-gate.weizmann.ac.il/Grace/" target="_blank">Grace</a> |
| 116 | + |
| 117 | +.. |leap-frog| raw:: html |
| 118 | + |
| 119 | + <a href="https://manual.gromacs.org/nightly/reference-manual/algorithms/molecular-dynamics.html#update" target="_blank">leap-frog</a> |
| 120 | + |
| 121 | +.. |Liese2017| raw:: html |
| 122 | + |
| 123 | + <a href="https://doi.org/10.1021/acsnano.6b07071" target="_blank">Liese</a> |
| 124 | + |
| 125 | +.. |peg-gro| raw:: html |
| 126 | + |
| 127 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level2/stretching-a-polymer/cubic-box/peg.gro" target="_blank">peg.gro</a> |
| 128 | + |
| 129 | +.. |video_peg_youtube| raw:: html |
| 130 | + |
| 131 | + <a href="https://www.youtube.com/watch?v=8ldIHP175TI&t=9s" target="_blank">video</a> |
| 132 | + |
| 133 | +.. |download_charmm35r.itp| raw:: html |
| 134 | + |
| 135 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level2/stretching-a-polymer/cubic-box/ff/charmm35r.itp" target="_blank">charmm35r.itp</a> |
| 136 | + |
| 137 | +.. |download_peg.itp| raw:: html |
| 138 | + |
| 139 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level2/stretching-a-polymer/cubic-box/ff/peg.itp" target="_blank">peg.itp</a> |
| 140 | + |
| 141 | +.. |download_tip3p.itp| raw:: html |
| 142 | + |
| 143 | + <a href="https://raw.githubusercontent.com/gromacstutorials/gromacstutorials-inputs/main/level2/stretching-a-polymer/cubic-box/ff/tip3p.itp" target="_blank">tip3p.itp</a> |
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