InsightMD block to the XML sent to the endpoint. If your uploaded XML includes VelocityX, VelocityY, and VelocityZ, those initial velocities are preserved.
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This usually takes a few seconds.
PC-Atoms_element — atomic number (e.g. 6 for carbon)PC-Conformer_x — x coordinates (Å)PC-Conformer_y — y coordinates (Å)PC-Conformer_z — z coordinates (Å)PC-Element matches the i-th x/y/z.
<PC-Compounds>
<PC-Atoms_element>
<PC-Element>8</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>6</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
<PC-Element>1</PC-Element>
</PC-Atoms_element>
<PC-Conformer_x>
<PC-Conformer_x_E>0.0003</PC-Conformer_x_E>
<PC-Conformer_x_E>0</PC-Conformer_x_E>
<PC-Conformer_x_E>1.281</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.2813</PC-Conformer_x_E>
<PC-Conformer_x_E>1.3279</PC-Conformer_x_E>
<PC-Conformer_x_E>1.326</PC-Conformer_x_E>
<PC-Conformer_x_E>2.1351</PC-Conformer_x_E>
<PC-Conformer_x_E>-2.1352</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.3284</PC-Conformer_x_E>
<PC-Conformer_x_E>-1.3266</PC-Conformer_x_E>
</PC-Conformer_x>
<PC-Conformer_y>
<PC-Conformer_y_E>-1.3171</PC-Conformer_y_E>
<PC-Conformer_y_E>-0.0872</PC-Conformer_y_E>
<PC-Conformer_y_E>0.7024</PC-Conformer_y_E>
<PC-Conformer_y_E>0.7019</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3235</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3282</PC-Conformer_y_E>
<PC-Conformer_y_E>0.0196</PC-Conformer_y_E>
<PC-Conformer_y_E>0.0187</PC-Conformer_y_E>
<PC-Conformer_y_E>1.323</PC-Conformer_y_E>
<PC-Conformer_y_E>1.3278</PC-Conformer_y_E>
</PC-Conformer_y>
<PC-Conformer_z>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0006</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.0002</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.898</PC-Conformer_z_E>
<PC-Conformer_z_E>0.8945</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0027</PC-Conformer_z_E>
<PC-Conformer_z_E>0.0027</PC-Conformer_z_E>
<PC-Conformer_z_E>-0.898</PC-Conformer_z_E>
<PC-Conformer_z_E>0.8945</PC-Conformer_z_E>
</PC-Conformer_z>
</PC-Compounds>
.xml file anywhere on the page.
After it is detected, the Submit Job modal will show filename and atom count.
You can also drop a local md_frames.json file to open MD playback without submitting a job.