Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs.
Tinker-HP is distributed the Tinker-HP web site, where you can find the latest news, documentation and other useful things.
Once your account has been enabled to use Tinker-HP (see the license conditions in the Access Prerequisite section) you need to decide on the version of the software you want to use. Use
to check what versions are available. We normally recommend using the latest version available. For example, to load the version 1.0 of Tinker-HP use
For more details on using modules see our modules help guide.
Tinker-HP runs under the batch system by using a job script similar to the following example file jobscript:
To submit the job to PBS run the command
We give individuals access to Tinker-HP on a per request basis as a condition of our license agreement. Users must apply to the NCI to access this software agreeing to the conditions of use for Tinker-HP as below:
1) Access is for members of academic research organizations only.
2) You should include the appropriate citation in any publications.
a) Any published work which utilizes Tinker shall give appropriate acknowledgement to the Tinker developer community's contribution by including the following main reference:
«TINKER 8: A Modular Software Package for Molecular Design and Simulation, Joshua A.
Rackers, Marie L. Laury, Chao Lu, Zhi Wang, Louis Lagardère, Michael Schnieders, Jean-Philip
Piquemal, Pengyu Ren, Jay W. Ponder, J. Comput. Chem, 2018»
b) Any published work which utilizes Tinker-OpenMM shall give, in addition to the main Tinker reference,
appropriate acknowledgement to the Tinker-OpenMM developer community's contribution by
including the following reference:
«Tinker-OpenMM: Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs.
Matthew Harger, Daniel Li, Zhi Wang Kevin Dalby, Louis Lagardère, Jean-Philip Piquemal , Jay
Ponder, Pengyu Ren, J. Comput. Chem., 2017, 38, 2047-2055.»
c) Any published work which utilizes Tinker-HP shall give, in addition to the main Tinker reference, appropriate acknowledgement to the Tinker-HP developer community's contribution by including the following reference:
«Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of
Large Complex Systems with Advanced Polarizable Force Fields. Louis Lagardere, Luc-Henri
Jolly, Filippo Lipparini,Felix Aviat,Benjamin Stamm, Zhifeng F. Jing, Matthew Harger, Hedieh
Torabifard, G. Andres Cisneros, Michael J. Schnieders, Nohad Gresh, Yvon Maday, Pengyu Ren, Jay.
W. Ponder, Jean-Philip Piquemal, Chemical Science, 2018, 9, 956-972»
3) We are required to inform Tinker-HP group of the names and institutions of users of the software.
4) The Licensee accepts the Software "as is” and understands that it is experimental in nature.
If these license conditions are acceptable you may go to https://my.nci.org.au/mancini/project/tinkerhp and click join.