FMD: A parallel library for performing classical molecular dynamics simulations
In this paper, the MPI-based parallel library Free Molecular Dynamics (FMD) is introduced. The general structure of a typical program utilizing FMD to perform classical molecular dynamics (MD) simulation is described. Much of the paper is devoted to one of the advanced features of FMD: its ability t...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-12-01
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| Series: | SoftwareX |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711024002991 |