Dear all users
I am trying to deposit acetylene molecule on silver substrate,
First by using of "read_data" I read the silver surface information
Then I use molecule command : molecule acetylene molecule.acet
molecule context :
Dear all users
I am trying to deposit acetylene molecule on silver substrate,
First by using of "read_data" I read the silver surface information
Then I use molecule command : molecule acetylene molecule.acet
molecule context :
Dear all users
I am trying to deposit acetylene molecule on silver substrate,
[...]
molecule acetylene molecule.acet
group acetylene molecule acetyleneregion slab block 1 40 1 40 24 25
fix 02 sys nve
fix 03 stoch langevin 300.00 300.00 10.0 529304
fix 04 rigid move linear 0.00 0.00 0.00
fix 05 acetylene deposit 100 0 100 12345 region slab mol acetylene near 1.0 vz -5.0 -5.0---------------------------------------------
and I got following error:
ERROR: Expected integer parameter in input script or data file (../group.cpp:313I did run the input file with "-echo screen" and see that the "group acetylene molecule acetylene"
command terminates the run!!
Is the any problem in naming the group or the context of the molecule??
LAMMPS errors out, because your syntax is incorrect.
http://lammps.sandia.gov/doc/group.html
you cannot create a group for atoms that have not been created. that said,
fix deposit will insert atoms of deposited molecules automatically to the
fix group. http://lammps.sandia.gov/doc/fix_deposit.html
axel.