Tagged questions

software for 1D-2D spectra assignment for small molecules

2 1 10588
answers votes views
Please advice good software for 1D and 2D spectra assignment and structure elucidation, for small organic molecules. I'm...
Posted: VVK 61 / Updated: Evgeny Fadeev 5771 May 23 '11 at 10:54

How to compile MOLMOL for Ubuntu10.x?

1 0 7k
answers votes views
Hi, has compiled MOLMOL for 32 bit Ubuntu 10.x or similar? Could you share instructions/source files? Thanks. ...
Posted: Evgeny Fadeev 5771 / Updated: newToNMR 33 Oct 27 '10 at 19:01

Is there software to draw NMR pulse sequences?

1 1 9k
answers votes views
Hi, Is there a specific program to draw pulse sequences? (preferably in windows) ...
Posted: Cleber Barreto 73 / Updated: Evgeny Fadeev 5771 Jul 10 '10 at 09:39

How does pipe estimates Haight and DHeight?

4 1 6k
answers votes views
I`m new on Pipe. I was using the values from pipe to estimate R1 and R2. Because lots of signal in the HSQC were crowded...
Updated: Marcos 21 Jul 02 '10 at 10:55

MODULE for RDC

2 1 7k
answers votes views
I'm trying to analyze my RDC data using Module. But I'm using a crystal structure instead of NMR. Can somebody pls advis...
Posted: shub 31 / Updated: Evgeny Fadeev 5771 Jul 28 '10 at 11:09

How to open multiple pdb files with PyMol - all at once?

3 0 29022
answers votes views
Hello, I've started using PyMol for looking at the bundles of NMR structures. You can open files one-by-one, but it's ki...
Posted: Evgeny Fadeev 5771 / Updated: dummy2 1 Apr 05 '13 at 07:03

How to open multiple pdb files with PyMol - all at once?

3 0 29022
answers votes views
Hello, I've started using PyMol for looking at the bundles of NMR structures. You can open files one-by-one, but it's ki...
Posted: Evgeny Fadeev 5771 / Updated: dummy2 1 Apr 05 '13 at 07:03

How to open multiple pdb files with PyMol - all at once?

3 0 29022
answers votes views
Hello, I've started using PyMol for looking at the bundles of NMR structures. You can open files one-by-one, but it's ki...
Posted: Evgeny Fadeev 5771 / Updated: dummy2 1 Apr 05 '13 at 07:03

Is there a tool to manage NOE and other restraint lists for the structure calculations?

1 0 6k
answers votes views
Hello, I'm currently working on solving a peptide NMR solution structure using NIH-XPLOR. I find myself a lot starting ...
Posted: Evgeny Fadeev 5771 / Updated: Ilango 171 Apr 02 '10 at 05:45

Software to model a 9-mer peptide that binds divalent metals and may oligomerize?

1 1 13235
answers votes views
I'm gearing up for a project in which we're looking at the structure of a short peptide that should fold upon binding di...
Posted: jkurutz 131 / Updated: Evgeny Fadeev 5771 Mar 18 '10 at 09:32

Is there a script that converts Sparky .list files to XPLOR input format?

1 1 7k
answers votes views
I have 5 different RDCs that I've extracted using simple perl scripts and Sparky .list files. I want to use XPLOR for s...
Posted: mikaelastewart 11 / Updated: Evgeny Fadeev 5771 Mar 15 '10 at 14:37

How to fix error code 9 when running modelfree?

3 2 10209
answers votes views
Guys-has any one used fastMF program from Loria's group? I am getting an error message - "Error during input, file= 6mar...
Posted: Jeetender Chugh 31 / Updated: Daisuke Takahashi 1 Sep 08 '11 at 18:35

How do you determine error on the peak position?

2 0 14118
answers votes views
Hello, could anyone suggest a method to determine error (maybe standard deviation or some other estimate) of a peak posi...
Posted: Evgeny Fadeev 5771 / Updated: sekhar Talluri 621 Mar 14 '10 at 08:46

How do you determine error on the peak position?

2 0 14118
answers votes views
Hello, could anyone suggest a method to determine error (maybe standard deviation or some other estimate) of a peak posi...
Posted: Evgeny Fadeev 5771 / Updated: sekhar Talluri 621 Mar 14 '10 at 08:46

Are there tools that automate obtaining RDC values and accuracy from NMR data?

2 1 7k
answers votes views
Hello. I was wondering if there are any software programs to extract RDC values, and their associated errors from proces...
Posted: Elio Cino 31 / Updated: bernie o'hare 111 Mar 13 '10 at 10:30

How do you use PyMol to visualize structure bundles and related MR data?

0 0 8k
answers votes views
Hello, are you using pymol to analyze NMR structures? (I've been mostly using Molmol before). Have you learned any PyMo...
Updated: Evgeny Fadeev 5771 Mar 02 '10 at 12:29

Are there alternatives to MOLMOL for visualization of NMR structure ensemebles?

2 0 6k
answers votes views
Hi folks, I've been using Molmol, but found significant issues when working with a non-standard structure. For example...
Updated: Evgeny Fadeev 5771 Mar 02 '10 at 08:05

Are there alternatives to MOLMOL for visualization of NMR structure ensemebles?

2 0 6k
answers votes views
Hi folks, I've been using Molmol, but found significant issues when working with a non-standard structure. For example...
Updated: Evgeny Fadeev 5771 Mar 02 '10 at 08:05

Is it possible to run nmrPipe on Microsoft Windows?

1 0 10506
answers votes views
Hello, I'd like to be able to run nmrPipe on windows - under cygwin or something like that. Has this been done before? ...
Posted: Evgeny Fadeev 5771 / Updated: uab_nmr 46 Feb 26 '10 at 04:54

What software can do relaxation matrix analysis of NOE?

1 0 8k
answers votes views
Hello, could you suggest software to conduct proper relaxation matrix analysis of NOE? Is it available anywhere on the ...
Posted: Evgeny Fadeev 5771 / Updated: sekhar Talluri 621 Feb 13 '10 at 12:43

How to display NMR structure of molecule with non-standard residues?

1 0 14188
answers votes views
... solving a structure of a cyclic peptide with Ornithine residue, where Orn side-chain participates in an amide bond. ...
Updated: Evgeny Fadeev 5771 Feb 02 '10 at 08:59

A puzzle about NMRPipe COADD with -time option.

0 1 5k
answers votes views
... Following up on a previous question about processing interleaved gNhsqc_IPAP.c data where IP/AP is on the inner loop...
Updated: Evgeny Fadeev 5771 Jan 15 '10 at 16:49

How to process gNhsqc_IPAP.c data with nmrPipe?

2 0 15384
answers votes views
Hello, I know that this problem has been discussed a number of times on the nmrPipe newsgroup and there are some helpfu...
Updated: Evgeny Fadeev 5771 Mar 03 '10 at 13:11

How to process gNhsqc_IPAP.c data with nmrPipe?

2 0 15384
answers votes views
Hello, I know that this problem has been discussed a number of times on the nmrPipe newsgroup and there are some helpfu...
Updated: Evgeny Fadeev 5771 Mar 03 '10 at 13:11

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

Tool to extract NMR data in XY text file format?

6 0 24179
answers votes views
I need to give NMR data to someone who has only spreadsheet software to prepare plots of data and she also wants to fit ...
Posted: Evgeny Fadeev 5771 / Updated: Michael 1 Aug 19 '14 at 05:17

useful commands in sparky

1 1 9k
answers votes views
I'd like to learn basic use of sparky, could you recommend something to start with? ...
Posted: Novelle 11 / Updated: Evgeny Fadeev 5771 Nov 18 '09 at 14:32

Software to create shaped pulse files from mathematical equation?

3 1 9k
answers votes views
I would like to create working shaped pulse files in one step starting from mathematical expressions - one for amplitude...
Posted: Evgeny Fadeev 5771 / Updated: joshua hicks 1 Apr 19 '11 at 07:34

Software to create shaped pulse files from mathematical equation?

3 1 9k
answers votes views
I would like to create working shaped pulse files in one step starting from mathematical expressions - one for amplitude...
Posted: Evgeny Fadeev 5771 / Updated: joshua hicks 1 Apr 19 '11 at 07:34

Software to create shaped pulse files from mathematical equation?

3 1 9k
answers votes views
I would like to create working shaped pulse files in one step starting from mathematical expressions - one for amplitude...
Posted: Evgeny Fadeev 5771 / Updated: joshua hicks 1 Apr 19 '11 at 07:34
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