CYANA Command: enoe twospin: Difference between revisions
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== Parameters == | == Parameters == | ||
; b0field =''real'': (required) | ; b0field =''real'': (required) | ||
; time =''real'', coma separated list: (required) | |||
; time =''real'': (required) | |||
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This command calculates expected two-spin intensities for NOE measurements (direct magnetization transfer, no spin diffusion contributions). | This command calculates expected two-spin intensities for NOE measurements (direct magnetization transfer, no spin diffusion contributions). | ||
The calculation needs a pdb file with at least one conformer (if multiple conformers are provided, the average values are calculated for the two-spin intensities). The pdb file is read before executing 'enoe twospin', see | The calculation needs a pdb file with at least one conformer (if multiple conformers are provided, the average values are calculated for the two-spin intensities). The pdb file is read before executing 'enoe twospin', see * [[CYANA Command: read pdb|read pdb]]. | ||
The parameter '''b0field''' is the field strength [MHz]. | The parameter '''b0field''' is the field strength [MHz]. | ||
The parameter '''time''' is the mixing time [s], usually given as a coma separated vector with mixing time's sorted in ascending order, i.e. time=0.02,0.03,0.04,0.05. | |||
The parameter '''time''' is the mixing time [s], usually given as a coma separated vector with mixing time's sorted in ascending order, i.e. time=0.02,0.03,0.04,0.05 | |||
The exception to this is for single mixing time calculations. | The exception to this is for single mixing time calculations. | ||
The parameter '''labil''' is to specify atoms considered labil. | The parameter '''labil''' is to specify atoms considered labil. | ||
Latest revision as of 16:02, 11 September 2019
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Parameters
- b0field =real
- (required)
- time =real, coma separated list
- (required)
- labilatom=atom selection
- (default: "HE @ARG + HD2 @ASP + HG @CYS + HE2 @GLU + HE2 @HIS + HG @SER + HG1 @THR + HH @TYR")
Description
This command calculates expected two-spin intensities for NOE measurements (direct magnetization transfer, no spin diffusion contributions).
The calculation needs a pdb file with at least one conformer (if multiple conformers are provided, the average values are calculated for the two-spin intensities). The pdb file is read before executing 'enoe twospin', see * read pdb.
The parameter b0field is the field strength [MHz]. The parameter time is the mixing time [s], usually given as a coma separated vector with mixing time's sorted in ascending order, i.e. time=0.02,0.03,0.04,0.05. The exception to this is for single mixing time calculations.
The parameter labil is to specify atoms considered labil.