X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=docs%2Fuser-guide%2Ffile-formats.rst;h=835062578f117196f123d86e222bc9aa77317494;hb=c08f182ee84658666f9f34fa4c75bbf1be04ccc4;hp=bdadf4723885efd0863e76219f8878dea2d156af;hpb=10a5f4c1192f1b5e7aa59ed4962f7e2d7d5d4c24;p=alexxy%2Fgromacs.git diff --git a/docs/user-guide/file-formats.rst b/docs/user-guide/file-formats.rst index bdadf47238..835062578f 100644 --- a/docs/user-guide/file-formats.rst +++ b/docs/user-guide/file-formats.rst @@ -210,7 +210,7 @@ The ene file extension stands for binary energy file. It holds the 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`. @@ -334,7 +334,7 @@ were removed with ``-ignh``. 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: @@ -718,16 +718,16 @@ structure files in the protein databank file format. The protein 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 @@ -741,7 +741,7 @@ An pdb file should look like this:: 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 @@ -767,10 +767,10 @@ It is possible to put more than one dihedral on a rotatable bond. :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.