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 ...
对于您说的“看看哪一步提示的错误”,实在下面 velocity boundary_layer set 0 0 0 units box 部分出现的错误,和手册中说的是一样的需要在velocity ... 如果data里设置了mass,in文件应该不用。 如果还是出现错误,尝试顺序: mass * 63.546 velocity boundary_layer set 0 0 0 fix 1 all nve 胜利笑哈哈 4...
您好!我想请教您一下，用readdata命令读多个data文件，data文件里原子序数用做改变么？...同问！！！
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/...
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group g1 type 1 group g2 type 2 pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.15 8.5 8.5 pair_coeff 1 1 0.006722 3.154000 8.5 pair_coeff * 2 0.000000 0.000000 8.5 bond_style harmonic bond_coeff 1 527.20 0.9572 angle_style harmonic ...
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/...
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/ramp/random args keyword value 8 displace_box group?ID parameter args ....
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, ...
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 ...