July 2018 - Chimera-users - RBVI Mailing Lists

Including halogen atoms in findHBond tool?
by Nawel Mele 23 Jul '18

23 Jul '18

Dear Chimera users, I am looking for hydrogen bonds between a receptor and an ensemble of docked ligands with different structures including halogen atoms. I would like to know if there is a way to include halogen atoms in the hydrogen bond (findHBond) facility ? Best regards, Nawel -- Dr Nawel Mele, T: +33 (0) 634443794 (Fr) +44 (0) 7704331840 (UK)

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Question about disulfide bonds and energy minimization
by Steven Douglas Aird 23 Jul '18

23 Jul '18

Dear Elaine, For the first time in about three years, I need to do a little more modeling. We sequenced an NADase and I used Galaxy to create a model using a known CD38 structure as a template (attached). Chimera displayed everything, but the disulfide bonds, of course. So I entered the specifications for those manually into the PDB file (attached). Two of the disulfides displayed properly, but four appear as thin dashed lines. At least one, at the C-terminus is clearly way too long. I tried to do an energy minimization, but while Chimera executed the steps, nothing in the structure moved. It used to be that one could watch the structure flex as it assumed the most energetically favorable conformation, but not this time, yet some of the disulfide bond lengths are clearly wrong. I also tried to use the set length command, in the forms: set length 2.05 / Set Length [2.05] but Chimera does not like either of these commands. If the manual included examples of the command format for each command, that would be really useful, because it is not clear where the syntax problem lies. As always, thanks for your help! Sincerely yours, Steve Steven D. Aird Technical Editor Faculty Affairs Office Okinawa Institute of Science and Technology Graduate University 1919-1 Tancha, Onna-son Kunigami-gun, Okinawa-ken Japan 904-0495 Phone: 098-982-3584 Cell: 080-4154-9504 Email: steven.aird(a)oist.jp<mailto:steven.aird@oist.jp>

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Morph Conformations tool doesn't produce a model with ribbons + *atoms*.
by Alex Nazlidis 22 Jul '18

22 Jul '18

Hello, I am trying to use morph conformation tool to produce a morph in a ribbon + atoms representation. While my 2 models are represented exactly as I want, when I create the morph the atoms diasappear and I'm left with the ribbon representation. Is there a way to create what I want? Regards, Alex

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Truncating fitted structures using a map mask
by Ahmad Khalifa 20 Jul '18

20 Jul '18

Hello, I have a tubulin lattice (sheet) fitted into a microtubule map. I want to generate a structure that has only one dimer, surrounded by only fragments from the other dimers on the top, bottom and sides. Is there a way to do that in chimera? Regards.

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Problems with V1.13
by Stefan Kunert 20 Jul '18

20 Jul '18

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desinstallation
by Isabelle Fourré 18 Jul '18

18 Jul '18

Dear Chimera users, How to desinstall correctly Chimera? I forgot to install it as "root" so the executable file has not been copied in my /usr/local/bin directory, and I would like to restart all the process. I did not find any README file... Thanks a lot -- Isabelle FOURRÉ Maître de conférences (Assistant professor) Laboratoire de Chimie Théorique Sorbonne Université (campus Pierre et Marie Curie) 4 place Jussieu | Tour 12-13 4e étage Boite courrier 137 | Pièce 418 75252 PARIS Cedex 05 Tél : 01 44 27 96 59 --

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Movie question
by Yanhe Zhao 17 Jul '18

17 Jul '18

To whom may concern, This is Yanhe Zhao, from ut southwestern medical center. I am making a movie with Chimera, i know how to make it by saving different positions. Now I add 2d label in special position and make it again, no label in movie. Do we have way to copuling the position with our label or another different way? e.g. by saving scenes? The final movie version should have labels fade in and out at different time point. I really appreciate if someone can do me the favor. Best, Yanhe

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Include position from multiple frames in one image
by David Sáez 16 Jul '18

16 Jul '18

Hi, I have a molecular dynamics simulation created using Amber, and I visualize the result in Chimera using MD Movie. I would like to show the wandering of a small molecule inside the active site, but in just one picture. Is it possible to include all the positions sampled by some selected atoms in the exported image? Thanks for your help.

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turning kdssp off
by Mateusz Sikora 16 Jul '18

16 Jul '18

Dear Chimera users, is there any way to turn the secondary structure assignment (kdssp) off? I am transforming a set of coordinates from a MD trajectory into electron density. I collapsed many frames of the trajectory into a single file, meaning there are many unphysical overlaps (I only care about the density). Problem is, that the PDB file I am opening is rather large (couple of millions of atoms) and kdssp gets absolutely stuck on it. I would appreciate some help. Best regards, Matt

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MD movie error
by ChuHui Fu 16 Jul '18

16 Jul '18

Hi all, When I was trying to use MD Movie option on the attached pdb trajectory file, chimera kept telling me that there were missing residues. "Chimera Error Residue 3864.het not in first model on line 126754 of /homes/cfu/model1_sep_475.B_md_traj_system.pdb" But I checked that the number of atoms in each one of the pdb files and there didn't seem to be any missing. Then I separated the trajectory files and use vimdiff to compare the models pairwise, but doesn't seem like there are different residues, (unless I missed them). Can anyone suggest what I might have done wrong? model1_sep_475.B_md_traj_system.pdb <https://drive.google.com/a/haverford.edu/file/d/1w82K6a2FfLDzphcn6Jj2VwCjok…> Thanks!! -- ChuHui Fu B.S.Candidate in Chemistry Haverford College, Class of 2019 cfu(a)haverford.edu

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