TY - JOUR
T1 - Tinker 8
T2 - Software Tools for Molecular Design
AU - Rackers, Joshua A.
AU - Wang, Zhi
AU - Lu, Chao
AU - Laury, Marie L.
AU - Lagardère, Louis
AU - Schnieders, Michael J.
AU - Piquemal, Jean Philip
AU - Ren, Pengyu
AU - Ponder, Jay W.
N1 - Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/10/9
Y1 - 2018/10/9
N2 - The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions. It supports a wide variety of force fields, including polarizable models such as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. The package runs on Linux, macOS, and Windows systems. In addition to canonical Tinker, there are branches, Tinker-HP and Tinker-OpenMM, designed for use on message passing interface (MPI) parallel distributed memory supercomputers and state-of-the-art graphical processing units (GPUs), respectively. The Tinker suite also includes a tightly integrated Java-based graphical user interface called Force Field Explorer (FFE), which provides molecular visualization capabilities as well as the ability to launch and control Tinker calculations.
AB - The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions. It supports a wide variety of force fields, including polarizable models such as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. The package runs on Linux, macOS, and Windows systems. In addition to canonical Tinker, there are branches, Tinker-HP and Tinker-OpenMM, designed for use on message passing interface (MPI) parallel distributed memory supercomputers and state-of-the-art graphical processing units (GPUs), respectively. The Tinker suite also includes a tightly integrated Java-based graphical user interface called Force Field Explorer (FFE), which provides molecular visualization capabilities as well as the ability to launch and control Tinker calculations.
UR - http://www.scopus.com/inward/record.url?scp=85053914892&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.8b00529
DO - 10.1021/acs.jctc.8b00529
M3 - Article
C2 - 30176213
AN - SCOPUS:85053914892
SN - 1549-9618
VL - 14
SP - 5273
EP - 5289
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 10
ER -