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Projects/Programs:
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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.
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PdbStat.
A program devoted to the structural anaylisis of biopolymers
(proteins) and other NMR applications.
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HYPER.
A program to get dihedral restrictions from NMR data using a
fast hierarchical algorithm.
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GenCons
A program for generation of constraints.
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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 .
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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).
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idealized, omega, violnew
FORTRAN and C suite of programs for the analysis of a set of
structures using CONGEN.
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ortocg, distocg
FORTRAN programs to convert NMR data from DISMAN, DIANA,
DIANA-SYBYL formats to CONGEN format.
Coordinate translation from ORIENT to CONGEN.
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WATER.
A program to eliminate water signal from NMR spectra
using Hilbert transform. (almost abandoned).
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