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error out if fixes gcmc, sgcmc, widom, charge regulation and pair style dscmc are used without per-type masses flag that INTEL package is incompatible with run style verlet/split make fix cmap compatible with output from charmm-gui which does not create complete cmap parameter files ...
type/id/molecule/subtract/union/intersect. 6 create_box N regionID 7 create_atoms type box/region/single args keyword values . 7 delete_atoms group/region/overlap/porosity args . 7 read_restart file/read_date file. 7 set atom/group/region ID keyword values 8 displace_atoms groupID move/...
type/id/molecule/subtract/union/intersect 6 create_box N region−ID 7 create_atoms type box/region/single args keyword values 7 delete_atoms group/region/overlap/porosity args 7 read_restart file/read_date file 7 set atom/group/region ID keyword values 8 displace_atoms group−ID move/...
To calculate descriptors, the PyL3dMD package takes four inputs, two of which are mandatory, and two are optional, as shown in Fig.1. The two mandatory inputs are the LAMMPS input data and output trajectory files, with their file locations. The LAMMPS input data file must have Masses, ...
Masses 1 15.99940 2 1.00800 Atoms 1 1 1 -1.04 -8.209 -18.493 -17.992 2 1 2 0.52 -8.209 -18.502 -17.035 3 1 2 0.52 -8.209 -19.495 -18.320 4 2 1 -1.04 -8.209 -18.417 -15.253 5 2 2 0.52 -7.414 -18.022 -14.924 6 2 2 0.52 -9.004 -18.022 -14.924 ...
PDLAMMPS近场动力学.pdf,SANDIA REPORT 2010-5549 Unlimited Release Printed August 2010 Supersedes SAND2008-0135 Dated July 2008 Peridynamics with LAMMPS: A User Guide v0.2 Beta Michael L. Parks, Pablo Seleson, Steven J. Plimpton, Richard B. Lehoucq, and St
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From this point on, any command referencing an atom type larger than \textit{2} will trigger an error. You may specify more atom types than what are necessary, but for each atom type you must set the mass and provide force field parameters for all of them. Not doing so will cause ...
cutoff 5 processors Px Py Pz 6 2. 创建模拟晶胞 6 lattice none/sc/bcc/fcc/hcp/diamond/sq/sq2/hex/custom scale keyword values 6 region ID style block/cylinder/prism/sphere/union/intersect args keyword value 6 group ID region/type/id/molecule/subtract/union/intersect 6 create_box N region?