Tagged questions

Any decent nmr processing software for free?

5 0 4k
answers votes views
Hello people, Does anyone know of any free NMR software (no trials, I can't stand it anymore) that is robust enough to ...
Craig 41 Mar 05 '15 at 01:45

Tool for Subsampling Uniformly-Acquired Data to Mimic NUS Spectra

1 0 6k
answers votes views
Hello all, I have several 2D and 3D data sets acquired using Bruker spectrometers in the standard uniform sampling fash...
ChemMJW 99 Aug 23 '14 at 20:43

Tool to extract NMR data in XY text file format?

6 0 16729
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 ...
Michael 1 Aug 19 '14 at 05:17

simulation software for small molecules, liquids

2 0 2k
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...
ehaapani 1 Oct 07 '13 at 01:11

ROESY build-up curve - simulation software

0 0 1k
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...
sararah 11 Jun 10 '13 at 08:30

problem in software

1 0 1k
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...
John Hollerton 96 Apr 16 '13 at 07:57

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

3 0 17316
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...
dummy2 1 Apr 05 '13 at 07:03

File with description of parameters

1 0 2k
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 ...
Alexander Abakumov 11 Nov 19 '12 at 09:16

How to create synthetic procpar files for VNMRJ?

2 2 5k
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...
David Horita 31 Nov 09 '12 at 06:43

ACD/NMR vs. MestReNova calculation difference

2 0 3k
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...
Kirk Marat 711 Jun 20 '12 at 13:45

How to fix error code 9 when running modelfree?

3 2 6k
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...
Daisuke Takahashi 1 Sep 08 '11 at 18:35

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

2 1 4k
answers votes views
Please advice good software for 1D and 2D spectra assignment and structure elucidation, for small organic molecules. I'm...
Evgeny Fadeev 5771 May 23 '11 at 10:54

Software to create shaped pulse files from mathematical equation?

3 1 6k
answers votes views
I would like to create working shaped pulse files in one step starting from mathematical expressions - one for amplitude...
joshua hicks 1 Apr 19 '11 at 07:34

NutsPro software to extract a plot from a stacked plot file

1 1 5k
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...
NMRUser61581 13 Mar 07 '11 at 09:56

How to compile MOLMOL for Ubuntu10.x?

1 0 4k
answers votes views
Hi, has compiled MOLMOL for 32 bit Ubuntu 10.x or similar? Could you share instructions/source files? Thanks. ...
newToNMR 33 Oct 27 '10 at 19:01

MODULE for RDC

2 1 4k
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...
Evgeny Fadeev 5771 Jul 28 '10 at 11:09

Is there software to draw NMR pulse sequences?

1 1 6k
answers votes views
Hi, Is there a specific program to draw pulse sequences? (preferably in windows) ...
Evgeny Fadeev 5771 Jul 10 '10 at 09:39

How does pipe estimates Haight and DHeight?

4 1 3k
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...
Marcos 21 Jul 02 '10 at 10:55

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

1 0 3k
answers votes views
Hello, I'm currently working on solving a peptide NMR solution structure using NIH-XPLOR. I find myself a lot starting ...
Ilango 171 Apr 02 '10 at 05:45

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

1 1 10359
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...
Evgeny Fadeev 5771 Mar 18 '10 at 09:32

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

1 1 4k
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...
Evgeny Fadeev 5771 Mar 15 '10 at 14:37

How do you determine error on the peak position?

2 0 8k
answers votes views
Hello, could anyone suggest a method to determine error (maybe standard deviation or some other estimate) of a peak posi...
sekhar Talluri 621 Mar 14 '10 at 08:46

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

2 1 4k
answers votes views
Hello. I was wondering if there are any software programs to extract RDC values, and their associated errors from proces...
bernie o'hare 111 Mar 13 '10 at 10:30

How to process gNhsqc_IPAP.c data with nmrPipe?

2 0 9k
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...
Evgeny Fadeev 5771 Mar 03 '10 at 13:11

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

0 0 5k
answers votes views
Hello, are you using pymol to analyze NMR structures? (I've been mostly using Molmol before). Have you learned any PyMo...
Evgeny Fadeev 5771 Mar 02 '10 at 12:29

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

2 0 3k
answers votes views
Hi folks, I've been using Molmol, but found significant issues when working with a non-standard structure. For example...
Evgeny Fadeev 5771 Mar 02 '10 at 08:05

Is it possible to run nmrPipe on Microsoft Windows?

1 0 5k
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? ...
uab_nmr 46 Feb 26 '10 at 04:54

What software can do relaxation matrix analysis of NOE?

1 0 5k
answers votes views
Hello, could you suggest software to conduct proper relaxation matrix analysis of NOE? Is it available anywhere on the ...
sekhar Talluri 621 Feb 13 '10 at 12:43

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

1 0 7k
answers votes views
... solving a structure of a cyclic peptide with Ornithine residue, where Orn side-chain participates in an amide bond. ...
Evgeny Fadeev 5771 Feb 02 '10 at 08:59

Example of XPLOR NMR structure with unnatural custom residues

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