|
| 1 | + |
| 2 | + |
| 3 | +{% if step==1 %} |
| 4 | + {% set kbdVar="auto" %} |
| 5 | + {% set ssVar="hidden" %} |
| 6 | + <ul style="color: black; text-align: justify;"> |
| 7 | +{% else %} |
| 8 | + {% set kbdVar="hidden" %} |
| 9 | + {% set ssVar="auto" %} |
| 10 | + <ul style="color: Gray; text-align: justify;"> |
| 11 | +{% endif %} |
| 12 | + <li> |
| 13 | + Upload the input file, select its corresponding file format, and press |
| 14 | + <kbd {{kbdVar}}>Calculate my structure</kbd> |
| 15 | + <strong {{ssVar}}><samp {{ssVar}}>Calculate my structure</samp></strong> |
| 16 | + . |
| 17 | + </li> |
| 18 | + </ul> |
| 19 | + |
| 20 | +</br> |
| 21 | + |
| 22 | +{% if step==2 %} |
| 23 | + {% set kbdVar="auto" %} |
| 24 | + {% set ssVar="hidden" %} |
| 25 | + <ul style="color: black; text-align: justify;"> |
| 26 | +{% else %} |
| 27 | + {% set kbdVar="hidden" %} |
| 28 | + {% set ssVar="auto" %} |
| 29 | + <ul style="color: Gray; text-align: justify;"> |
| 30 | +{% endif %} |
| 31 | + <li> |
| 32 | + If the input file was imported and interpreted successfully, you will be able to view basic structure information under |
| 33 | + the |
| 34 | + <kbd {{kbdVar}}>Structure information</kbd> |
| 35 | + <strong {{ssVar}}><samp {{ssVar}}>Structure information</samp></strong> |
| 36 | + tab. Press |
| 37 | + <kbd {{kbdVar}}>Run cell2mol</kbd> |
| 38 | + <strong {{ssVar}}><samp {{ssVar}}>Run cell2mol</samp></strong> |
| 39 | + and wait. |
| 40 | + The waiting time depends on the structure size and complexity. |
| 41 | + </li> |
| 42 | + </ul> |
| 43 | + |
| 44 | +</br> |
| 45 | + |
| 46 | + |
| 47 | +{% if step==3 %} |
| 48 | + {% set kbdVar="auto" %} |
| 49 | + {% set ssVar="hidden" %} |
| 50 | + <ul style="color: black; text-align: justify;"> |
| 51 | +{% else %} |
| 52 | + {% set kbdVar="hidden" %} |
| 53 | + {% set ssVar="auto" %} |
| 54 | + <ul style="color: Gray; text-align: justify;"> |
| 55 | +{% endif %} |
| 56 | + <li> |
| 57 | + If the structure was analyzed successfully, you will be able to view its analysis under the |
| 58 | + <kbd {{kbdVar}}>Structure analysis</kbd> |
| 59 | + <strong {{ssVar}}><samp {{ssVar}}>Structure analysis</strong></samp> |
| 60 | + tab. You can download the cell object in <i>.gmol</i> format by pressing |
| 61 | + <kbd {{kbdVar}}>Download cell (.gmol)</kbd> |
| 62 | + <strong {{ssVar}}><samp {{ssVar}}>Download cell (.gmol)</strong></samp> |
| 63 | + . Press |
| 64 | + <kbd {{kbdVar}}>View structure</kbd> |
| 65 | + <strong {{ssVar}}><samp {{ssVar}}>View structure</strong></samp> |
| 66 | + to view, interact and download specific molecules or complexes. |
| 67 | + </li> |
| 68 | + </ul> |
| 69 | + |
| 70 | +</br> |
| 71 | + |
| 72 | +{% if step==4 %} |
| 73 | + {% set kbdVar="auto" %} |
| 74 | + {% set ssVar="hidden" %} |
| 75 | + <ul style="color: black; text-align: justify;"> |
| 76 | +{% else %} |
| 77 | + {% set kbdVar="hidden" %} |
| 78 | + {% set ssVar="auto" %} |
| 79 | + <ul style="color: Gray; text-align: justify;"> |
| 80 | +{% endif %} |
| 81 | + <li> |
| 82 | + By double-clicking on the 3d structure you will be able to zoom in, zoom out, and rotate the model. On the left column, |
| 83 | + you can select which molecular components (ligands, molecules, or metals) are displayed. Below the 3d structure, you will find a toggle |
| 84 | + button to select if you want to view the cell or one mol (molecule or complex). When mol is selected, you can use the |
| 85 | + dropdown menu to choose one to visualize. The xyz file of the selected mol containing |
| 86 | + charge, spin, and cartesian coordinates (ready for quantum chemical calculations), can be downloaded by clicking |
| 87 | + <kbd {{kbdVar}}>Download selected mol (.xyz)</kbd> |
| 88 | + <strong {{ssVar}}><samp {{ssVar}}>Download selected mol (.xyz)</strong></samp> |
| 89 | + . |
| 90 | + </li> |
| 91 | +</ul> |
| 92 | + |
| 93 | +<p style="text-align: justify;"> |
| 94 | + {% if step==-1 %} |
| 95 | + <span style="color:red"> |
| 96 | + {% else %} |
| 97 | + <span> |
| 98 | + {% endif %} |
| 99 | + If one of the steps fail, please verify your input file or try to use a different cif2cell version if using info file as input. |
| 100 | + </span> |
| 101 | +</p> |
| 102 | + |
| 103 | + |
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