ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-01-29 15:24:10 +00:00
parent 4845f423d9
commit 31ae0b5456
46 changed files with 20859 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
examples/reax/CHO/in.CHO Normal file
View File

@ -0,0 +1,23 @@
# REAX potential for CHO system
# .....
units real
atom_style charge
read_data data.CHO
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.cho H C O
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.cho
run 3000