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Projects/Programs:
  • CreateProc.
    Is a program written in shell language (bash, although version for c-shell and perl have been tested) that takes charge of structure calculations over an array of CPU (PC-farm or grid).   It has been designed to use DQS and PBS as batch systems but it can be adapted to others, even to a sinle CPU system.   It has templates to work with DYANA/CYANA or X-PLOR/CNS programs.
  • PdbStat.
    A program devoted to the structural anaylisis of biopolymers (proteins) and other NMR applications.
  • HYPER.
    A program to get dihedral restrictions from NMR data using a fast hierarchical algorithm.
  • GenCons
    A program for generation of constraints.
  • distnew, cambia .
    Programs to generate restraints from the known coordinates of a homologous protein. With this set of restraints one can apply Simulated Annealing with CONGEN to determine the structure of the unknown protein (see list of publications). It is mostly abandoned as these features are now included and supported in PdbStat .
  • get_viol, get_energy, get_dihe, run_auto_cgen, run_checknoes, make_all_pdb.
    C-Shell scripts suite to generate automatically inputs for Simulated Annealing with NMR data using CONGEN (partially adapted to X-PLOR).
  • idealized, omega, violnew
    FORTRAN and C suite of programs for the analysis of a set of structures using CONGEN.
  • ortocg, distocg
    FORTRAN programs to convert NMR data from DISMAN, DIANA, DIANA-SYBYL formats to CONGEN format.
    Coordinate translation from ORIENT to CONGEN.
  • WATER.
    A program to eliminate water signal from NMR spectra using Hilbert transform. (almost abandoned).

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