energies as generated during your :ref:`gmx mdrun`.
The file can be transformed to a portable energy file (portable
-accross hardware platforms), the :ref:`edr` file using the program
+across hardware platforms), the :ref:`edr` file using the program
:ref:`gmx eneconv`.
See also :ref:`gmx energy`.
itp
---
-The itp file extension stands for include toplogy. These files are included in
+The itp file extension stands for include topology. These files are included in
topology files (with the :ref:`top` extension).
.. _log:
databank file format describes the positions of atoms in a molecular
structure. Coordinates are read from the ATOM and HETATM records,
until the file ends or an ENDMDL record is encountered.
-GROMACS programs can read and write a simlation box in the
+GROMACS programs can read and write a simulation box in the
CRYST1 entry.
The pdb format can also be used as a trajectory format:
-several structures, seperated by ENDMDL, can be read from
+several structures, separated by ENDMDL, can be read from
or written to one file.
Example
+++++++
-An pdb file should look like this::
+A pdb file should look like this::
ATOM 1 H1 LYS 1 14.260 6.590 34.480 1.00 0.00
ATOM 2 H2 LYS 1 13.760 5.000 34.340 1.00 0.00
rtp
---
-The rtp file extension stands for residue toplogy.
+The rtp file extension stands for residue topology.
Such a file is needed by :ref:`gmx pdb2gmx`
to make a GROMACS topology for a protein contained in a :ref:`pdb`
file. The file contains the default interaction type for the 4 bonded
:ref:`gmx pdb2gmx` sets the number exclusions to 3, which
means that interactions between atoms connected by at most 3 bonds are
excluded. Pair interactions are generated for all pairs of atoms which are
-seperated by 3 bonds (except pairs of hydrogens).
+separated by 3 bonds (except pairs of hydrogens).
When more interactions need to be excluded, or some pair interactions should
not be generated, an ``[exclusions]`` field can be added, followed by
-pairs of atom names on seperate lines. All non-bonded and pair interactions
+pairs of atom names on separate lines. All non-bonded and pair interactions
between these atoms will be excluded.
A sample is included below.