Dear all, I had sent the below message to the Bruker mailing list, but much to my surprise not a single answer. Maybe the ccp4bb has some information about how to compute an ESP from a CIF (small molecule, not mmCIF), taking symmetry into account?
For one of our recent papers, we used a next-neighbours composition, which worked fine, but may not be as accurate as taking symmetry properly into account. Best wishes, Tim Begin forwarded message: Date: Mon, 22 Jun 2026 14:09:00 +0200 From: Tim Gruene <[email protected]> To: bruker-group <[email protected]> Subject: walkthrough ESP from CIF Dear all, apparently some programs can compute electrostatic potentials taking crystallographic symmetry into account (nespresso, vasp, cp2k et al?). I have been trying to understand documentations, with and without AI, but so far no good. The documentation of above programs seem to have the prerequisite of understanding the terms of theoretical chemistry, which is not the case for me. Could anyone share a walk-through how to - start from a (small-molecule, not mm-) CIF file, - produce a file containing a desciption of the ESP (within asymmetric unit, unit cell, user-input volume) with boundary conditions imposed by the crystallgraphic spacegroup. - display the map on screen For the latter, I have used VMD, but VMD does not speak symmetry and e.g. shows black when outside the unit cell, so the input file would need to cover the volume I am interested in. I hope such walk-through exist and would greatly appreciate a pointer. Best wishes, Tim -- -- Tim Gruene Head of the Core Facility Crystal Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 https://ccsa.univie.ac.at GPG Key ID = A46BEE1A To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. -- -- Tim Gruene Head of the Core Facility Crystal Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 https://ccsa.univie.ac.at GPG Key ID = A46BEE1A ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
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