Dear Lammps users,
I want run simulation for CNT in solvent. If I use :
" Fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 "
I get the error of Bond atom missing.
But If I use " Fix 1 solvent npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 ", It is working well
Why it is So? The same system is working well in Gromax with “all NPT” command.
For such type of simulation we use "ALL NPT " or “Solvent NPT”
please help me to identify the error
Thanking You,
With Regards,
Pooja
Dear Lammps users,
I want run simulation for CNT in solvent. If I use :
" Fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 "
I get the error of Bond atom missing.
But If I use " Fix 1 solvent npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
", It is working well
Why it is So?
difficult to say with so few information. most likely there is
something wrong in your input data (topology, force field parameters
or simulation parameters)
please have a look at http://lammps.sandia.gov/doc/Section_errors.html
The same system is working well in Gromax with "all NPT"
command.
LAMMPS != Gromacs
For such type of simulation we use "ALL NPT " or "Solvent NPT"
please help me to identify the error
please help yourself. i would suggest to first do a check on running a
system with only the CNT and no thermostat, i.e. fix nve to debug this
part only.
axel.