HGEN (CCP4: Supported Program)

NAME

hgen - generate hydrogen atom positions for proteins

SYNOPSIS

hgen xyzin input.brk xyzout output.brk
[Keyworded input]

DESCRIPTION

Generates hydrogen atoms for a protein coordinate file with standard geometry, using a bond length of 1.0 Å. The program operates on Brookhaven files. There is a library specifying which atoms in a particular residue type have H atoms attached to them embedded in the code.

KEYWORDED INPUT

There is only one line of input which determines whether the generated hydrogens are merged with other atoms or whether they are put in a separate file.

HYDROGENS SEPARATE

hydrogens in separate file;

HYDROGENS APPEND

hydrogens and protein merged.

By default (e.g. for immediate end-of-file) the hydrogens are appended.

FILES

XYZIN
Input coordinates.
XYZOUT
Output coordinates - either hydrogens alone, or merged with protein according to the input line.

EXAMPLES

Unix example script found in $CEXAM/unix/runnable/
  • hgen.exam

    AUTHOR

    Simon Phillips. Rewritten by Z. Dauter, modified by Victor S. Lamzin.