srch

This fix computes the same global scalar and global vector of quantities as does the fix npt command. This fix can ramp its target temperature and pressure over multiple runs, using the start and stop keywords of the run command. See the run command for details of how to do this. This fix is not invoked during energy minimization.

fix 1 all npt temp 600 600 1.0 iso 1.0 1.0 1.20 drag 0.5 # fix 2 all press/berendsen iso 1.0 1.0 10000.0. compute 2 all temp. thermo 500. thermo_style custom step temp press vol lx xlat.

fix 1 all nve fix 3 all nvt temp 300.0 300.0 0.01 fix mine top setforce 0.0 NULL 0.0 ... bocs - NPT style time integration with pressure correction.

# 温度300k ， iso表示在各个方向上进行控压 ， 压力为0 fix 1 all npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 # 温度300k ， 对x 、 y方向进行控压 ， z方向不控压 fix 1 all npt temp 300.0 300.0 100.0 x 0.0 0.0 1000 y 0.0 0.0 1000

fix 1 all npt/body temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 fix 2 all ... This fix differs from the fix npt command, which assumes point particles and only ...

fix 1 all nvt temp 300.0 300.0 $ (100.0*dt) The barostat parameters for fix styles npt and nph is specified using one or more of the iso, aniso, tri, x, y, z, xy , xz, yz, and couple keywords.

fix 1 all npt/sphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 fix 2 all ... This fix differs from the fix npt command, which assumes point particles and ...

fix 1 all npt temp 300.0 300.0 100.0 aniso z 900.0 90000.0 1000.0 This again returns an error, as you pointed out. I want to extend my system in one traverse ...

fix 1 all npt/asphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0 fix 2 all ... This fix differs from the fix npt command, which assumes point particles and ...

compute eatoms all reduce sum c_eng. reset_timestep 0. timestep 0.0001. velocity all create 1000 12345678 mom yes rot no. fix 1 all npt temp 600 600 1.0 iso ...

fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 100.0. restart 100000 crosslinker_solvent.restart. run 500000.