<div dir="ltr"><div>Thank you very much, Travis! <br></div><div><br></div><div>1. Here are the first few lines of a .cell file directly from CP2K (below).Â My cells are all cubic (90 degree angles, equal dimensions), so I can change these to three columns; e.g., Ax, By, Cz.<br></div><div><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -moz-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><font size="1"><span style="color: rgb(0, 0, 0);"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Courier;">Step Â Time [fs] Â Â Â Ax [Angstrom] Â Â Â Ay [Angstrom] Â Â Â Az [Angstrom] Â Â Â Bx [Angstrom] Â Â Â By [Angstrom] Â Â Â Bz [Angstrom] Â Â Â Cx [Angstrom] Â Â Â Cy [Angstrom] Â Â Â Cz [Angstrom]Â Â Â Volume [Angstrom^3]</span></span></span></font></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -moz-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><font size="1"><span style="color: rgb(0, 0, 0);"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Courier;">Â Â Â Â 0 Â Â Â 0.000 Â Â Â 13.6105000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6105000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6105000000Â Â Â Â Â 2521.2867393576</span></span></span></font></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -moz-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><font size="1"><span style="color: rgb(0, 0, 0);"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Courier;">Â Â Â Â 1 Â Â Â 0.500 Â Â Â 13.6102685896Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6102685896Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6102685896Â Â Â Â Â 2521.1581382194</span></span></span></font></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -moz-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><font size="1"><span style="color: rgb(0, 0, 0);"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Courier;">Â Â Â Â 2 Â Â Â 1.000 Â Â Â 13.6101388560Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6101388560Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6101388560Â Â Â Â Â 2521.0860435793</span></span></span></font></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-family: Calibri, sans-serif; caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -moz-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><font size="1"><span style="color: rgb(0, 0, 0);"><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Courier;">Â Â Â Â 3 Â Â Â 1.500 Â Â Â 13.6101072636Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6101072636Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000 Â Â Â 13.6101072636Â Â Â Â Â 2521.0684874332</span></span></span></font></p></div><div><font size="1"><br></font></div><div>2. When you said that box size is only need to "unwrap everything correctly," does that mean that I could enter anything at the VMD GUI for the cell parameter and still get a correct RDF?Â <br></div><div><br></div><div>3. Thanks a lot for your code.Â So it reads my .xyz file, adds the data from my cell file, then gives me a file that I can read into VMD.Â Sorry for the newbie question, but how would I read it in?Â Thanks so much for taking the time for this.<br></div></div>