NMRwiki tweet nmrwiki: Software to calculate theoretical second moment from crystal structure data?

		BioNMR > NMR community > Twitter NMR
[NMRwiki tweet] nmrwiki: Software to calculate theoretical second moment from crystal structure data?

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

09-29-2010, 10:24 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,732

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

nmrwiki: Software to calculate theoretical second moment from crystal structure data?

nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/

nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/

Source: NMRWiki tweets

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMRwiki tweet] nmrwiki: what is error 113 in @bruker #nmr software? http://qa.nmrwiki.org/question/251/error-113-lid-is-close nmrwiki: what is error 113 in @bruker #nmr software? http://qa.nmrwiki.org/question/251/error-113-lid-is-close nmrwiki: what is error 113 in @bruker #nmr software? http://qa.nmrwiki.org/question/251/error-113-lid-is-close Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	04-15-2011 01:40 AM
[NMRwiki tweet] nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	01-18-2011 02:44 AM
[NMRwiki tweet] nmrwiki: How to convert nmrpipe data to felix? #nmrhttp://qa.nmrwiki.org/question/207/ nmrwiki: How to convert nmrpipe data to felix? #nmrhttp://qa.nmrwiki.org/question/207/ nmrwiki: How to convert nmrpipe data to felix? #nmrhttp://qa.nmrwiki.org/question/207/ Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	12-07-2010 09:55 PM
[NMRwiki tweet] nmrwiki: How to process TPPI #NMR data in Matlab? http://qa.nmrwiki.org/question/194/ nmrwiki: How to process TPPI #NMR data in Matlab? http://qa.nmrwiki.org/question/194/ nmrwiki: How to process TPPI #NMR data in Matlab? http://qa.nmrwiki.org/question/194/ Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	11-06-2010 01:08 AM
[NMRwiki tweet] nmrwiki: How to "calculate" #nmr chemical shift perturbation using 13C and proton shi nmrwiki: How to "calculate" #nmr chemical shift perturbation using 13C and proton shifts?http://qa.nmrwiki.org/question/181/ nmrwiki: How to "calculate" #nmr chemical shift perturbation using 13C and proton shifts?http://qa.nmrwiki.org/question/181/ Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	10-05-2010 02:04 AM
[Question from NMRWiki Q&A forum] Free program to calculate the theoretical second moment from crystal structure data? Free program to calculate the theoretical second moment from crystal structure data? Does anyone know of a free, available program I can use to calculate the theoretical second moment from crystal structure data? I was only able to find one online, written in a mix of FORTRAN 77/90. The current limitations of the program can't accommodate my system (big unit cell and lots of atoms), and FORTRAN coding really isn't my fortay. Ideally, the program would be able to simulate second moment(s) by defining specific rotational axes, and modeling different rotational rates and hopping angles...	nmrlearner	News from other NMR forums	0	09-29-2010 10:24 AM
[NMRwiki tweet] nmrwiki: how to process doneshot dosy data? http://qa.nmrwiki.org/question/164/ nmrwiki: how to process doneshot dosy data? http://qa.nmrwiki.org/question/164/ nmrwiki: how to process doneshot dosy data? http://qa.nmrwiki.org/question/164/ Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	08-25-2010 04:37 AM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is Off Trackbacks are Off Pingbacks are Off Refbacks are Off