|
efn2 (Energy Function 2) is used to calculate the folding free energy change of a structure or structures in a CT file. The output from efn2 can be either a simple list of energies or a detailed breakdown of the calculation. efn2 does not support structures that contain pseudoknots. efn2-smp is a parallel processing version for use on multi-core computers, built using OpenMP.
Important Note: efn2 uses a different energy function for estimating multibranch loop initiation free energy changes than the dynamic programming algorithms, e.g. Allsub, Fold, partition, and stochastic. The efn2 energy function has an additional term that penalizes assymetry in the distribution of unpaired nucleotides around the loop. Therefore, folding free energies from efn2 can differ from other programs in RNAstructure.
USAGE: efn2 <ct file> <energy file> [options]
OR: efn2-smp <ct file> <energy file> [options]
| <ct file> |
The name of a CT file containing the input structure. |
| <energy file> |
The energy file to which output is written.
The energy file can be written in one of two forms:
-
Simple List
Lists free energy for each structure, lowest first.
This file type is written by default.
-
Thermodynamic Details
Writes details of every substructure in each structure, and corresponding free energy of each.
This file type is only written if "-w," "-W," or "--writedetails" (see below) is specified, and replaces a simple list file.
|
| -d, -D, --DNA |
Specify that the sequence is DNA, and DNA parameters are to be used.
Default is to use RNA parameters.
|
| -h, -H, --help |
Display the usage details message. |
| -p, -P, --print |
Print the output file to standard output.
This won't override default behavior of writing to a file.
Thermodynamic files (if written) are not printed, even if this option is specified, because they can be very large.
|
| -s, -S, --simple |
Use the simple energy function for multibranch loops that is the same used by the dynamic programming algorithms (Fold, partition, stochastic, AllSub, etc.). If this is not specified, an more sophisticated energy function is used, and the energies might not match those estimated for structures during structure prediction. |
| -w, -W, --writedetails |
Write a thermodynamic details file.
The thermodynamic details file replaces a standard output (list) file.
|
| -sh, -SH, --SHAPE |
Specify a SHAPE constraints file to be applied. These constraints specificially use SHAPE pseudoenergy constraints.
Default is no SHAPE constraint file specified.
|
| -si, -SI, --SHAPEintercept |
Specify an intercept used with SHAPE constraints.
Default is -0.6 kcal/mol.
|
| -sm, -SM, --SHAPEslope |
Specify a slope used with SHAPE constraints.
Default is 1.8 kcal/mol.
|
| -t, -T, --temperature |
Specify the temperature at which the free energy free should be calculated in Kelvin.
Default is 310.15 K, which is 37 degrees C.
|
efn2-smp, by default, will use all available compute cores for processing. The number of cores used can be controlled by setting the OMP_NUM_THREADS environment variable.
-
Reuter, J.S. and Mathews, D.H.
"RNAstructure: software for RNA secondary structure prediction and analysis."
BMC Bioinformatics, 11:129. (2010).
-
Mathews, D.H., Sabina, J., Zuker, M. and Turner, D.H.
"Expanded sequence dependence of thermodynamic parameters provides improved prediction of RNA secondary structure."
J. Mol. Biol., 288:911-940. (1999).
|
