最近在用lammps做模拟时，计算了分子和平板间的interaction energy，发现该值是负的，且随着分子数增加...
1.Lammps 运行时屏幕上输出的 TotEng KinEng PotEng E_mol E_pair E_vdwl E_coul E_long Volume...
This fix produces two types of Lammps-internal results in addition to the normal MD: vector with the energy and temperature of the electronic system f_ID[1]-> Net energy transfer between electronic and ionic system f_ID[2]-> Average electronic temperature ...
The deuterium bombardment of monocrystalline tungsten was modeled by LAMMPS code using Tersoff type interatomic potential. The deuterium trapping rate, implantation depth, and stopping time in 600-2000 K tungsten bombarded by 5-100 eV deuterium atoms were simulated. Irradiated monocrystalline tungsten ...
Calculated energy gaps and interaction energy trends (via DFT, ReaxFF, and classical force field) aligned with Software availability Orca: https://orcaforum.kofo.mpg.de/app.php/portal Quantum ESPRESSO: https://www.quantum-espresso.org Xcrysden: http://www.xcrysden.org LAMMPS: https://www....
We have modified the conventional effective potential theory (EPT) stopping framework to have a practical connection to investigate the ions energy loss characteristics in fusion plasma. Our modified EPT model differs from the original EPT framework by a coefficient of order 1+2/(5lnΞ¯),(...
All reported simulations are performed by means of the LAMMPS code [23]. In Section 2 the main aspects of the MEAM formalism are briefly recalled. Then, a description of the fitting procedure to determine the MEAM parameters is given, and their optimal values for all the needed interactions ...
interaction energy of the SWNT–polymer.The interaction energy is calculated from the difference between the potential energy of the composite and the potential energy for the polymer and SWNT as follows:Einteraction¼Eto talÀESWNTÀEpolymer ð2Þwhere Etotal is the total potential energy ...
Since standard LAMMPS only supports the application of a uniform electric field distribution, a modification of its MISC package has been made to apply 3D (3-dimensional) electric field. We used four different interaction potential models (two all-atoms models and two coarse-grained models) of ...
In this paper, an MD simulation was realized by using large-scale atomic/molecular massively parallel simulator (LAMMPS) code. The ternary Fe-Cu-Ni embedded atom method (EAM) interatomic potential [37] was used to describe the interaction between different atoms. In this potential, the same spe...