integrate
Navigation: Documentation / Commands / topcrd2crd
Name
topcrd2crd
Synopsis
topcrd2crd [OPTIONS] [--] PARM CRD OUT
Description
Converts AMBER topology and coordinates to coordinates in other format.
Arguments
| PARM topology file name
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| CRD input coordinates file name or - for standard input
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| OUT output coordinates file name or - for standard output
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Options
| -i, --input FORMAT specify input format for coordinates: (Default: crd)
crd - amber restart file xyz - xyz file |
| -o, --output FORMAT specify output format for coordinates: (Default: pdb)
crd - amber restart file pdb - PDB file pqr - PDB file with atomic radii and charges xyz - xyz file xyzr - xyz file with atomic radii com - gaussian input file rbox - rbox format for qhull traj - amber trajectory file adf - plain ADF input adffrag - plain ADF input with one fragment adf3drism - plain ADF input for 3D-RISM |
| -m, --mask MASK only atoms selected according to MASK will be converted. Mutually exclusive with 'maskfile' option.
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| -f, --maskfile MASKFILE only atoms selected according to the mask will be converted. The mask specification is read from the first line of the file of name MASKFILE. This option is suitable for the specification of very long masks. Mutually exclusive with 'mask' option.
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| -t, --mangle FORMAT specify atom names mangling scheme: (Default: pdb)
none - no translation (1234) pdb - pdb scheme (4123), keep amber names charmm - charmm name scheme (1234), mangle parm99 names |
| --rscale scale factor for atomic radii (r_new = r * scale + offset)
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| --roffset offset for atomic radii (r_new = r * scale + offset)
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| -r, --reindex reindex atom and residue numbers counting from 1
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| --copybox copy box information to output file
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| --novelocities do not transfer velocities
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| --nochains do not print chain IDs into pdb files
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / topcrd2crd
Name
topcrd2crd
Synopsis
topcrd2crd [OPTIONS] [--] PARM CRD OUT
Description
Converts AMBER topology and coordinates to coordinates in other format.
Arguments
| PARM topology file name
|
| CRD input coordinates file name or - for standard input
|
| OUT output coordinates file name or - for standard output
|
Options
| -i, --input FORMAT specify input format for coordinates: (Default: crd)
crd - amber restart file xyz - xyz file |
| -o, --output FORMAT specify output format for coordinates: (Default: pdb)
crd - amber restart file pdb - PDB file pqr - PDB file with atomic radii and charges xyz - xyz file xyzr - xyz file with atomic radii com - gaussian input file rbox - rbox format for qhull traj - amber trajectory file adf - plain ADF input adffrag - plain ADF input with one fragment adf3drism - plain ADF input for 3D-RISM |
| -m, --mask MASK only atoms selected according to MASK will be converted. Mutually exclusive with 'maskfile' option.
|
| -f, --maskfile MASKFILE only atoms selected according to the mask will be converted. The mask specification is read from the first line of the file of name MASKFILE. This option is suitable for the specification of very long masks. Mutually exclusive with 'mask' option.
|
| -t, --mangle FORMAT specify atom names mangling scheme: (Default: pdb)
none - no translation (1234) pdb - pdb scheme (4123), keep amber names charmm - charmm name scheme (1234), mangle parm99 names |
| --rscale scale factor for atomic radii (r_new = r * scale + offset)
|
| --roffset offset for atomic radii (r_new = r * scale + offset)
|
| -r, --reindex reindex atom and residue numbers counting from 1
|
| --copybox copy box information to output file
|
| --novelocities do not transfer velocities
|
| --nochains do not print chain IDs into pdb files
|
| -v, --verbose increase output verbosity
|
| --version output version information and exit
|
| -h, --help display this help and exit
|
Navigation: Documentation / Commands / topcut
Name
topcut
Synopsis
topcut [OPTIONS] [--] OLD MASK NEW
Description
Cut AMBER topology and saves it as new one. Artifical topologies with open valences could be save too but use them only for visualisation purposes not for energy evaluation.
Arguments
| OLD old topology name. If - is provided then topology is read from standard input stream.
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| MASK mask specification
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| NEW new topology name. If - is provided then topology is written to standard output stream.
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Options
| -c, --coords CRD optional coordinates in AMBER coordinate format, coordinates are mandatory for masks containing distance operators (: @)
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| -f, --maskfile read mask specification from the first line of the file of name MASK. This option is suitable for the specification of very long masks.
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| --copybox copy old box information to new topology
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| --ignoreerrors ignore open valences in newly created topology
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| --ver6 save new topology in version AMBER 6
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / blur
Name
blur
Synopsis
blur [OPTIONS] [--] input treshold output
Description
Blur 3D-density map in X-Plore format by data filtering in reciprocal Fourier space.
Arguments
| input input data file or - for data taken from standard input
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| treshold filter treshold value
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| output output result file or - for result printed to standard output
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Options
| -f, --filter STRING filter type: either low-pass or gauss is implemeted (Default: low-pass)
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / cats
Name
cats
Synopsis
cats [OPTIONS] [--] [SCRIPT] [ARG1 [ARG2] ...]
Description
CATs QScript interpretter.
Arguments:
SCRIPT file to be interpreted
Options
| -i, --interactive run in interactive mode
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / d2u
Name
d2u
Synopsis
d2u [OPTIONS] [--] FILE1 [FILE2 ...]
Description
d2u converts given file(s) from DOS (\r\n) to UNIX (\n) end line character style.
Arguments:
FILE1 file to be converted or - for conversion from standard input to standard output
Options
| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / gauss-aw-gen
Name
gauss-aw-gen
Synopsis
gauss-aw-gen [OPTIONS] [--] N output
Description
Numerically determines abscissas and weights used in Gaussian quadrature.
Arguments
| N number of points used in Gaussian quadrature
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| output output result file or - for results printed to standard output
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Options
| -l, --start REAL left boundary of integration interval (Default: 0)
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| -r, --stop REAL right boundary of integration interval (Default: 1)
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| -p, --polynom NAME name of orthogonal polynom: legendre (Default: legendre)
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| -o, --output NAME output format: abscissas, weights, or both (Default: both)
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| --noheader do not print header to output
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| --reverse print results in reverse order
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| --af FORMAT output FORMAT of abscissas values (Default: %15.7e)
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| --wf FORMAT output FORMAT of weights error values (Default: %15.6e)
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / gauss-integrate
Name
gauss-integrate
Synopsis
gauss-integrate [OPTIONS] [--] N input output
Description
Numerically integrate data using Gaussian quadrature.
Arguments
| N number of points used in Gaussian quadrature
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| input input data file or - for data taken from standard input
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| output output result file or - for results printed to standard output
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Options
| -l, --start REAL left boundary of integration interval (Default: 0)
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| -r, --stop REAL right boundary of integration interval (Default: 1)
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| --offset REAL specify integration constant (Default: 0)
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| -p, --polynom NAME name of orthogonal polynom: legendre (Default: legendre)
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| --progress show integration progress
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| --noheader do not print header to output
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| --nosigma standard deviation of derivative is not present in input data
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| --fx FORMAT output FORMAT of echoed x values (Default: %15.7e)
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| --fy FORMAT output FORMAT of echoed derivative values (Default: %15.7e)
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| --fs FORMAT output FORMAT of echoed sigma values (Default: %14.6e)
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| --fi FORMAT output FORMAT of integrated values (Default: %15.7e)
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| --fe FORMAT output FORMAT of integrated error values (Default: %14.6e)
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / histogram
Name
histogram
Synopsis
histogram [OPTIONS] [--] input output
Description
Perform histogram analysis.
Arguments
| input input data file or - for data taken from standard input
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| output output result file or - for result printed to standard output
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Options
| -s, --skip LINES number of lines skipped from the beginning of input file (Default: 0)
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| -a, --anal LINES number of LINES from input file to be analyzed (Default: -1)
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| -p, --pad LINES number of padding LINES between used records from input file (Default: 0)
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| -c, --column NUM NUM is the index of column to be analyzed (Default: 1)
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| -l, --start REAL REAL is the left value of the histogram interval (Default: 0)
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| -r, --stop REAL REAL is the right value of the histogram interval (Default: 0)
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| --nbins NUM NUM is the number of histogram bins (Default: 40)
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| -n, --normalize normalize histogram
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| --fx FORMAT output FORMAT of X values (Default: %15.7e)
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| --fn FORMAT output FORMAT of N(X) values (Default: %15d)
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| --fr FORMAT output FORMAT of r(X) values (Default: %14.6e)
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| --noheader do not print header to output
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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Navigation: Documentation / Commands / integrate
Name
integrate
Synopsis
integrate [OPTIONS] [--] input output
Description
Integrate numerically given data by Simpson method. Program reads three numbers from input file (x coordinate, derivative, and standard deviation of derivative). As output program prints copy of input data plus integrated values and its standard error.
Arguments
| input input data file or - for data taken from standard input
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| output output result file or - for result printed to standard output
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Options
| --offset REAL specify integration constant (Default: 0)
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| -s, --skip LINES number of lines skipped from the beginning of input file (Default: 0)
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| -a, --anal LINES number of LINES from input file to be analyzed (Default: -1)
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| -p, --pad LINES number of padding LINES between used records from input file (Default: 0)
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| --nosigma standard deviation of derivative is not present in input data
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| --noheader do not print header to output
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| --fx FORMAT output FORMAT of echoed x values (Default: %15.7e)
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| --fy FORMAT output FORMAT of echoed derivative values (Default: %15.7e)
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| --fs FORMAT output FORMAT of echoed sigma values (Default: %14.6e)
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| --fi FORMAT output FORMAT of integrated values (Default: %15.7e)
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| --fe FORMAT output FORMAT of integrated error values (Default: %14.6e)
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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