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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11710 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-04 20:06:29 +00:00
parent 30067e98d7
commit 3eac8574a6
2 changed files with 30 additions and 24 deletions
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27
doc/fix_qmmm.html
View File

@ -24,18 +24,21 @@
</P>
<P><B>Description:</B>
</P>
<P>This fix provides functionality to implement a QM/MM coupling of
LAMMPS a quantum mechanical code. The current implementation only
supports an ONIOM style mechanical coupling to the Quantum ESPRESSO
plane wave DFT package. Electrostatic coupling is in preparation
and the interface was written in a way, that coupling to other QM
codes is possible without changes to the LAMMPS codes itself. The
interface code is made available at this early stage of development
in order to encourage contributions for interfaces to other QM
codes before the LAMMPS side of the implementation is finalized
and will be much more difficult to adapt.
<P>This fix provides functionality to enable a quantum
mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
mechanical code. The current implementation only supports an ONIOM
style mechanical coupling to the Quantum ESPRESSO plane wave DFT
package. Electrostatic coupling is in preparation and the interface
has been written in a manner that coupling to other QM codes should be
possible without changes to LAMMPS itself.
</P>
<P>Details about how to use this fix are currently documented in the
<P>The interface code for this is in the lib/qmmm directory of the LAMMPS
distribution and is being made available at this early stage of
development in order to encourage contributions for interfaces to
other QM codes. This will allow the LAMMPS side of the implementation
to be adapted if necessary before being finalized.
</P>
<P>Details about how to use this fix are currently documented in the
description of the QM/MM interface code itself in lib/qmmm/README.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
@ -57,7 +60,7 @@ LAMMPS</A> section for more info.
</P>
<P>The fix is only functional when LAMMPS is built as a library and
linked with a compatible QM program and a QM/MM frontend into a QM/MM
executable.
executable. See the lib/qmmm/README file for details.
</P>
<P><B>Related commands:</B> none
</P>

27
doc/fix_qmmm.txt
View File

@ -21,18 +21,21 @@ fix 1 qmol qmmm
[Description:]
This fix provides functionality to implement a QM/MM coupling of
LAMMPS a quantum mechanical code. The current implementation only
supports an ONIOM style mechanical coupling to the Quantum ESPRESSO
plane wave DFT package. Electrostatic coupling is in preparation
and the interface was written in a way, that coupling to other QM
codes is possible without changes to the LAMMPS codes itself. The
interface code is made available at this early stage of development
in order to encourage contributions for interfaces to other QM
codes before the LAMMPS side of the implementation is finalized
and will be much more difficult to adapt.
This fix provides functionality to enable a quantum
mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
mechanical code. The current implementation only supports an ONIOM
style mechanical coupling to the Quantum ESPRESSO plane wave DFT
package. Electrostatic coupling is in preparation and the interface
has been written in a manner that coupling to other QM codes should be
possible without changes to LAMMPS itself.
Details about how to use this fix are currently documented in the
The interface code for this is in the lib/qmmm directory of the LAMMPS
distribution and is being made available at this early stage of
development in order to encourage contributions for interfaces to
other QM codes. This will allow the LAMMPS side of the implementation
to be adapted if necessary before being finalized.
Details about how to use this fix are currently documented in the
description of the QM/MM interface code itself in lib/qmmm/README.
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -54,7 +57,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
The fix is only functional when LAMMPS is built as a library and
linked with a compatible QM program and a QM/MM frontend into a QM/MM
executable.
executable. See the lib/qmmm/README file for details.
[Related commands:] none