Mercurial > repos > chemteam > packmol

view test-data/urea.pdb @ 0:0b8a0ce446f5 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
parents
children
line wrap: on
line source

HEADER
HETATM    1  C     2    2        0.000   0.000   1.400
HETATM    2  N     2    2       -1.256   0.000   2.125
HETATM    3  O     2    2        0.000   0.000   0.000
HETATM    4  N     2    2        1.256   0.000   2.125
HETATM    5  H     2    2        1.072   0.000   3.116
HETATM    6  H     2    2        2.252   0.000   1.968
HETATM    7  H     2    2       -1.072   0.000   3.116
HETATM    8  H     2    2       -2.252   0.000   1.968