GPU-Accelerated Large-Scale Molecular Simulation Toolkit
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GALAMOST - GPU-Accelerated Large-Scale Molecular Simulation Toolkit


GALAMOST Copyright (c) (2013) The group of Prof. Zhong-Yuan Lu and the group of Prof. Zhao-Yan Sun


This program is a free software: you can redistribute it and/or modify it under the terms of the GNU General Public License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANT ABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the General Public License v3 for more details. You should have received a copy of the GNU General Public License along with this program. If not, see GUN.


The authors of GALAMOST do not guarantee that this program and its derivatives are free from error. In no event shall the copyright holder or contributors be liable for any indirect, incidental, special, exemplary, or consequential loss or damage that results from its use. We also have no responsibility for providing the service of functional extension of this program to general users.


If any results obtained with GALAMOST are published in the scientific literature, the users have an obligation to distribute this program and acknowledge our efforts by citing the paper "Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, and Z.-Y. Lu, J. Comput. Chem. 2013, 34, 2197-2211" in their article.


Chinese Academy of Sciences, Changchun Institute of Applied Chemistry, State Key Laboratory of Polymer Physics and Chemistry, Changchun 130022, China; Dr. You-Liang Zhu; Email:


Some methods of GALAMOST are developed by partically porting codes from other packages. To acknowledge the original works we list the methods in GALAMOST and their sources.

Methods Sources

1) ENUF electrostatics                                                       MDynaMix (CPU codes)

2) Tabulated potential method                                           IBIsCO (CPU codes)

3) MD-SCF                                                                       OCCAM (CPU codes)

4) Gay-Berne model                                                         LAMMPS (CPU codes)

5 ) Virtual  interaction sites                                               GROMACS (CPU codes)

6) Bond constraint LINCS                                                  GROMACS (CPU codes)

7) Rigid body                                                                   HOOMD (GPU codes) and LAMMPS (CPU codes)

8) PPPM electrostatics                                                       HOOMD (GPU codes)

9) MTK barostat                                                               HOOMD (GPU codes)

10) Neighbor List (>=4.0.1)                                              HOOMD (GPU codes)