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[lammps-users] fix atoms in simulation box
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[lammps-users] fix atoms in simulation box


From: Mathur Nil <nilmathur786@...24...>
Date: Sat, 29 Jul 2017 10:43:47 +0530

Dear all,
this is the sample script,

region box block 0 20 0 20 0 40
region box1 block 0 20 0 20 0 20 
region box2 block 0 20 0 20 20 40


group 1 region box1
group 2 region box2

1)    fix 4 2 npt temp.......
2)    fix 4 all npt temp.......(what is the difference between 1&2)

please assume that i have written whole script. i am writting only some points


then i created atoms in these box1 and box2 region. 1
1)If i apply barostaste or thermostate to only one region by excluding other atoms from time integration so what is the meaning of that? if i have periodic boundary condition. this will fix the another region atoms  

2)  or if i apply barostate or thermostate to whole simulation box and want fix other half atoms . i tried fix setforce command but still not able to fix the other half


the problem is where it apply barostate/ thermostate it apply on whole simlation box or only on that region which is time integrated?