Re: [Chimera-users] Problem with DelPhi in chimera (labe boye) (Boaz Shaanan) - correction

In my previous message I meant of course linux Delphi v.6. Sorry. Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan@bgu.ac.il Phone: 972-8-647-2220 Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: Chimera-users <chimera-users-bounces@cgl.ucsf.edu> on behalf of chimera-users-request@cgl.ucsf.edu <chimera-users-request@cgl.ucsf.edu> Sent: Tuesday, December 24, 2019 7:10 PM To: chimera-users@cgl.ucsf.edu Subject: Chimera-users Digest, Vol 200, Issue 20 Send Chimera-users mailing list submissions to chimera-users@cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request@cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner@cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Re: Problem with DelPhi in chimera (labe boye) (Boaz Shaanan) ---------------------------------------------------------------------- Message: 1 Date: Tue, 24 Dec 2019 17:09:46 +0000 From: Boaz Shaanan <bshaanan@bgu.ac.il> To: "chimera-users@cgl.ucsf.edu" <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Problem with DelPhi in chimera (labe boye) Message-ID: <a2abfa7a83394a56b27584878c181426@bgu.ac.il> Content-Type: text/plain; charset="windows-1255" Hi, The Chimera v.6 that I used was the linux version NOT windows. The answer you got from the Delphi people sounds familiar to me which is why I switched to APBS interface on Chimera (works on both Windows and linux). The .dx file produced by APBS is read and contoured nicely by Chimera. If you need to ionize the structure, there is a Windows PDB2PQR executable as mentioned by Elaine (I understand that you're using Windows). Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan@bgu.ac.il Phone: 972-8-647-2220 Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: Chimera-users <chimera-users-bounces@cgl.ucsf.edu> on behalf of chimera-users-request@cgl.ucsf.edu <chimera-users-request@cgl.ucsf.edu> Sent: Tuesday, December 24, 2019 6:34 PM To: chimera-users@cgl.ucsf.edu Subject: Chimera-users Digest, Vol 200, Issue 19 Send Chimera-users mailing list submissions to chimera-users@cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request@cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner@cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Re: Problem with DelPhi in chimera (Elaine Meng) 2. Re: Chimera-users Digest, Vol 200, Issue 18 (Boaz Shaanan) 3. Re: Problem with DelPhi in chimera (Elaine Meng) ---------------------------------------------------------------------- Message: 1 Date: Mon, 23 Dec 2019 12:55:29 -0800 From: Elaine Meng <meng@cgl.ucsf.edu> To: "sintaspirulina@gmail.com" <sintaspirulina@gmail.com> Cc: Chimera BB <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Problem with DelPhi in chimera Message-ID: <B59A5D0E-CA80-4151-9CD6-11B33435CA4A@cgl.ucsf.edu> Content-Type: text/plain; charset=utf-8 We saw your Chimera bug report. However, the file you attached was not the ?.phi? file (electrostatic potential map) output from DelPhi. It was just the text output from the DelPhi program. If DelPhi runs successfully on your structure, it will create a separate file, with name ending in .phi, that is the electrostatic potential map. If by ?cube? you mean Gaussian cube grid, Chimera does read that format. <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/filetypes.html#volume> However, this format is handled simply as a map that is not necessarily electrostatic potential, so it would require more steps in Chimera to get the coloring you want. Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
------------------------------ Message: 2 Date: Mon, 23 Dec 2019 21:21:35 +0000 From: Boaz Shaanan <bshaanan@bgu.ac.il> To: "chimera-users@cgl.ucsf.edu" <chimera-users@cgl.ucsf.edu> Subject: Re: [Chimera-users] Chimera-users Digest, Vol 200, Issue 18 Message-ID: <d539fbf953d74b6783b5dc0a632313d3@bgu.ac.il> Content-Type: text/plain; charset="windows-1255" Hi, I ran into this Chimera/Delphi problem a few months ago (and discussed it with the Chimera/Delphi people). The latest Delphi version that I tried (8.4) produced a cube format file which formally can be read and contoured in the Chimera volume viewer. I hated the way the electrostatic surface produced that way looked and abandoned it. Delphi v. 6 which I have (and which I think Elaine used 3 years ago) produced the good old .phi which is file properly displayed in Chimera . I think one can still get hold of V.6 from the Delphi distribution site. To avoid this mess I used the APBS interface of Chimera which worked fine and produced a nice, familiar style, looking electrostatic surface (see for example Fig. S10 in the supplementary of doi: 10.1093/nar/gkz604). Regards, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaanan@bgu.ac.il Phone: 972-8-647-2220 Fax: 972-8-647-2992 or 972-8-646-1710 ________________________________________ From: Chimera-users <chimera-users-bounces@cgl.ucsf.edu> on behalf of chimera-users-request@cgl.ucsf.edu <chimera-users-request@cgl.ucsf.edu> Sent: Monday, December 23, 2019 10:48 PM To: chimera-users@cgl.ucsf.edu Subject: Chimera-users Digest, Vol 200, Issue 18 Send Chimera-users mailing list submissions to chimera-users@cgl.ucsf.edu To subscribe or unsubscribe via the World Wide Web, visit http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users or, via email, send a message with subject or body 'help' to chimera-users-request@cgl.ucsf.edu You can reach the person managing the list at chimera-users-owner@cgl.ucsf.edu When replying, please edit your Subject line so it is more specific than "Re: Contents of Chimera-users digest..." Today's Topics: 1. Re: Problem with DelPhi in chimera (Elaine Meng) 2. need your assistance (Asmi Mahmood) 3. Re: Problem with DelPhi in chimera (labe boye) 4. Re: Problem with DelPhi in chimera (Elaine Meng) 5. dock prep for many ligands (Elaine Meng) 6. Re: Problem with DelPhi in chimera (sintaspirulina@gmail.com) ---------------------------------------------------------------------- Message: 1 Date: Fri, 20 Dec 2019 12:16:20 -0800 From: Elaine Meng <meng@cgl.ucsf.edu> To: labe boye <sintaspirulina@gmail.com> Cc: chimera-users@cgl.ucsf.edu Subject: Re: [Chimera-users] Problem with DelPhi in chimera Message-ID: <1158BCF0-F94F-4B55-98DA-27166E19CEDC@cgl.ucsf.edu> Content-Type: text/plain; charset=us-ascii Hi, Chimera is saying that your phi file output from Delphi contains inconsistent information, like maybe it got truncated. I do not know if it is possible to fix the phi file, sorry. The DelPhi files that Chimera can read are from the academic version of DelPhi, as mentioned here: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/filetypes.html#esp> If you have some other version of DelPhi associated with a commercial package, maybe the format is different and Chimera does not know how to read it. Linked to the last section of this tutorial, there is an example DelPhi phi file (3eebB.phi) that Chimera can read: <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/tutorials/surfprop.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
------------------------------ Message: 2 Date: Sat, 21 Dec 2019 15:10:00 +0000 (UTC) From: Asmi Mahmood <asmi_mahmood@yahoo.com> To: "chimera-users@cgl.ucsf.edu" <chimera-users@cgl.ucsf.edu>, "chimera-bugs@cgl.ucsf.edu" <chimera-bugs@cgl.ucsf.edu> Subject: [Chimera-users] need your assistance Message-ID: <844676351.2239559.1576941000519@mail.yahoo.com> Content-Type: text/plain; charset="utf-8" Hi Hope you are doing good. I need your assistance regarding chimera. I'm working on virtual docking and need to prepare more than 10k ligands (in a single file as SDF) for docking process. I need to know that if chimera desktop latest version can fulfill my need. If yes please give me a tutorial pdf or video. Regards Waiting for a quick response Asma Tariq
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Boaz Shaanan