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-   -   Gorenstein's scripts for Amber, etc. (http://www.bionmr.com/forum/nmr-structure-calculation-20/gorenstein-s-scripts-amber-etc-91/)

nmrlearner 06-12-2005 03:21 AM

The following Perl scripts for Amber-driven NMR structure determination are available from the website of Dr. Gorenstein:
  • carnal.aveminclusters.in Calculates the average structure from sander restrt files and
    calculates the RMSD for each vs. the average structure.
  • addcio.pl Add Na+ counterions to DNA
  • amber_2_charm.pl
  • amber_dna_pdb_to_star.pl
  • amber_pdb_to_star.pl
  • amber_protein_pdb_to_star.pl
  • average_starpdb.pl Calculates an average PDB from an RCSB ensemble.
  • talos_to_amber_restr.pl Creates AMBER dihedral restraints from a TALOS program prediction table. Only the restraints designated as "Good" are converted.
  • distance_matrix.pl Create a text file showing all proton-proton distances less than 5 Angstroms from a model PDB structure.
  • HA_HA_distance.pl Finds all HA-HA distances less than 3.5 Angstrom (cutoff can be changed).
  • comp_listout.pl Compare Sander listout files for recurring bad noes.
  • g98allpdbs.pl Converts a Gaussian98.out file (with XYZ coord) into multiple PDB files.
    This is usefule for making a movie of a calculation.
  • g98xyztoPDB.pl Creates a PDB file from the LAST coordinates of a Gaussian 98 output file.
  • gvxyzcom_2_pdb.pl Converts a GaussView.com file (with XYZ coords) to a PDB file.
  • listout_noesy_sorter.pl Counts and sorts sander listout file into intra, seq., medium and long range NOES.
  • make_protein_dihedrals.pl Makes AMBER format angle restraints for Helices and Beta Sheets.
  • make_ribose_dihedrals.pl Makes B-DNA AMBER dihedral restraints.
  • vnmr2morassfinal.pl Convert assigned VNMR 2D peak file into a MORASS program input file.


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