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

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1. Re: Problem with DelPhi in chimera (labe boye) (Boaz Shaanan)

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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

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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)

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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

On Dec 23, 2019, at 10:01 AM, sintaspirulina@gmail.com wrote:

OK, I tried all the three academic versions of DelPhi for windows; and none is working for me. I contacted the DelPhi supporters and SUGGESTED to use CUBE output format which isn't possible in Chimera. In the mean time, the two Chimera versions I installed read 3eeb.phi file from the tutorial. I will report the problem. regards,

Sintayehu M. Shenkutie, Dr. rer. nat. Assistant Professor of Biochemistry. Department of Chemistry Hawassa University Ethiopia Mobile: +251902432925 Email: dr.sintayehu@hu.edu.et Sintayehu.M.Shenkutie@bot3.bio.uni-giessen.de

On Monday, December 23, 2019, 08:30:26 PM GMT+3, Elaine Meng meng@cgl.ucsf.edu wrote:

It should be any DelPhi version that you get from the academic website, which was a link in this page I sent earlier:

...

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

?specifically this is their academic website http://compbio.clemson.edu/delphi

I don?t remember what version I used several years ago to make 3eebB.phi, but as far as I know the format didn?t change. It is possible it changed and we didn?t know about it, but we would need example(s) of the files.

If you believe you used the academic version of DelPhi but you get the error opening the phi file, you could try using Chimera menu Help? Report a Bug and attach your phi file so we could take a look at it. However, that does not guarantee it will be possible to fix.

I hope this helps, Elaine

...

On Dec 22, 2019, at 4:23 AM, labe boye sintaspirulina@gmail.com wrote:

Hi Thank you for your reply. Could you please let me know which version of DelPhi academic version is compatible with Chimera? Which DelPhi version was used to generate the 3eeb.phi file in the tutorial? kindest regards,

On Fri, Dec 20, 2019 at 11:16 PM Elaine Meng meng@cgl.ucsf.edu wrote: 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

...

On Dec 20, 2019, at 10:33 AM, labe boye sintaspirulina@gmail.com wrote:

Hi, I use windows, UCSF Chimera 1.14 and tried all versions of DelPhi for windows but I get the following error Error reading file default.phi, format delphi Record size > file size What is the solution? regards,

-- Sintayehu M. Shenkutie, Dr. rer. nat. Assistant Professor of Biochemistry. Department of Chemistry Hawassa University Ethiopia Mobile: +251902432925 Email: dr.sintayehu@hu.edu.et Sintayehu.M.Shenkutie@bot3.bio.uni-giessen.de

The bamboo that bends is stronger than the oak that resists

...

---

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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

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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)

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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

On Dec 20, 2019, at 10:33 AM, labe boye sintaspirulina@gmail.com wrote:

Hi, I use windows, UCSF Chimera 1.14 and tried all versions of DelPhi for windows but I get the following error Error reading file default.phi, format delphi Record size > file size What is the solution? regards,

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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