Tagged questions

Tool for Subsampling Uniformly-Acquired Data to Mimic NUS Spectra

1 0 4k
answers votes views
Hello all, I have several 2D and 3D data sets acquired using Bruker spectrometers in the standard uniform sampling fash...
Updated: ChemMJW 99 Aug 23 at 20:43

simulation software for small molecules, liquids

2 0 1k
answers votes views
Hi all, i'd like to hear some experiences you folks had on this theme. I wanna by a program for that. Just googling for...
Posted: fid 139 / Updated: ehaapani 1 Oct 07 '13 at 01:11

ROESY build-up curve - simulation software

0 0 890
answers votes views
Hello, I have some users interested in measuring a ROESY build-up curve for their samples (NOESY does not work due to m...
Posted: sararah 11 Jun 10 '13 at 08:30

problem in software

1 0 660
answers votes views
Hi.we have a 500MHz AVANCE-bruker but unfortunatly it's has been quenched.our konsole has been off for about 6 month and...
Posted: shokoufeh karimnia 1 / Updated: John Hollerton 96 Apr 16 '13 at 07:57

File with description of parameters

1 0 1k
answers votes views
Hi, comrades! We use the linux version of TopSpin 2.1 as a software for AVANCE II Bruker 400 MHz. As I found parameters ...
Updated: Alexander Abakumov 11 Nov 19 '12 at 09:16

ACD/NMR vs. MestReNova calculation difference

2 0 1k
answers votes views
Hi there, how is possible that peak area calculated by ACD/NMR is lower than the same one calculated by MestReNova soft...
Posted: Frantisek Surman 1 / Updated: Kirk Marat 686 Jun 20 '12 at 13:45

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

2 1 2k
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 5571 May 23 '11 at 10:54

NutsPro software to extract a plot from a stacked plot file

1 1 2k
answers votes views
Hello, I was using VnmrJ to collect an array of 6 NMR spectra. I used VnmrJ to save all 6 spectra in 1 fid file by usin...
Updated: NMRUser61581 13 Mar 07 '11 at 09:56

How to compile MOLMOL for Ubuntu10.x?

1 0 2k
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 5571 / Updated: newToNMR 33 Oct 27 '10 at 19:01

Is there software to draw NMR pulse sequences?

1 1 2k
answers votes views
Hi, Is there a specific program to draw pulse sequences? (preferably in windows) ...
Posted: Cleber Barreto 73 / Updated: Evgeny Fadeev 5571 Jul 10 '10 at 09:39

How does pipe estimates Haight and DHeight?

4 1 1k
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

How to create synthetic procpar files for VNMRJ?

2 2 3k
answers votes views
Hi guys : Im trying to make a procpar for an FID, I know most of the parameters of importance, and have the schema of th...
Posted: j 131 / Updated: David Horita 31 Nov 09 '12 at 06:43

MODULE for RDC

2 1 2k
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 5571 Jul 28 '10 at 11:09

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

3 0 8k
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 5571 / 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 2k
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 5571 / 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 3k
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 111 / Updated: Evgeny Fadeev 5571 Mar 18 '10 at 09:32

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

1 1 2k
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 5571 Mar 15 '10 at 14:37

How to fix error code 9 when running modelfree?

3 2 5k
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 3k
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 5571 / Updated: sekhar Talluri 601 Mar 14 '10 at 08:46

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

2 1 2k
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 3k
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 5571 Mar 02 '10 at 12:29

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

2 0 2k
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 5571 Mar 02 '10 at 08:05

Is it possible to run nmrPipe on Microsoft Windows?

1 0 2k
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 5571 / Updated: uab_nmr 46 Feb 26 '10 at 04:54

What software can do relaxation matrix analysis of NOE?

1 0 3k
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 5571 / Updated: sekhar Talluri 601 Feb 13 '10 at 12:43

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

1 0 5k
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 5571 Feb 02 '10 at 08:59

Example of XPLOR NMR structure with unnatural custom residues

0 2 1k
answers votes views
Hi there! Could anyone share an example of NIH-XPLOR files for annealing of NMR structure with non-natural residues. May...
Updated: anita 31 Jan 19 '10 at 11:40

A puzzle about NMRPipe COADD with -time option.

0 1 1k
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 5571 Jan 15 '10 at 16:49

How to process gNhsqc_IPAP.c data with nmrPipe?

2 0 5k
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 5571 Mar 03 '10 at 13:11

Header for Varian fid file

3 1 4k
answers votes views
I have an fid file (for a 2D experiment) that I would like to process in vnmr. I am aware that an fid file requires a c...
Posted: KevinJD 16 / Updated: Evgeny Fadeev 5571 Jan 18 '10 at 11:25

Tool to extract NMR data in XY text file format?

6 0 7k
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 5571 / Updated: Michael 1 Aug 19 at 05:17
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