Tag: OpenKIM

How to group atoms as molecules in reax – LAMMPS General Discussion

Using Aug 2023 version of Lammps This is a rather basic issue. I am following the paper by Kim to model , water, ethahol and phosphoric acid adsorbed to TiO2 using their ff.Reactive MD-force field: Kim, S.-Y., van Duin, A. C. T., and Kubicki, J. D., 2012, Molecular dynamics simulations…

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How to use a new developed Embedded Atom Method Force Field in Lammps – LAMMPS General Discussion

Hi Everyone, I want to use a kind of EAM force field to simulate Au nanoparticles in vacuum. The EAM force filed is developed from this paper: doi.org/10.1021/jp4061686 But this paper only gives many parameters in its supplementary materials instead of a direct EAM potential file. I have searched two…

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Custom potentials and multitype particles – LAMMPS Development

Hi! First time user of LAMMPS. I have set of custom pair-wise dipole-dipole potential and capillary attraction potential. I want to know what are the different ways to code this up/use these in a MD simulation? I also want to be able to assign particles in my system with the…

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main-amd64-default][science/lammps] Failed for lammps-2022.06.23.1_7 in build

You are receiving this mail as a port that you maintain is failing to build on the FreeBSD package build server. Please investigate the failure and submit a PR to fix build. Maintainer: y…@freebsd.org Log URL: pkg-status.freebsd.org/beefy18/data/main-amd64-default/p8fb94260154e_s510fd83138/logs/lammps-2022.06.23.1_7.log Build URL: pkg-status.freebsd.org/beefy18/build.html?mastername=main-amd64-default&build=p8fb94260154e_s510fd83138 Log: =>> Building science/lammps build started at Fri Jul 14…

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Page Not Found – Materials Science Community Discourse

Sign Up Log In Log In Popular Nearest neighbours information at simulation timeLAMMPS General Discussion Abnormal force of NVE ensembleLAMMPS General Discussion Temperature was not constant but increased in NVE simulation with TIP4P/Ice modelLAMMPS Beginners Bond atoms 13 14 missing on proc 0 with FENE potential in a polymerLAMMPS General…

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The bulk modulus of diamond calculated by LAMMPS and CP2K(MM) is very different

Dear All, Firstly, I calculated bulk modulus of diamond by cp2k with QS METHOD, the lattice constant varied from 3.537 to 3.607, then the bulk modulus was calculated to 434.85 GPa by fitting the correlation between volume and energy (Birch–Murnaghan equation of state). And the result matches the real experiment.  Then, I calculated bulk modulus of diamond…

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