Dear all,
i am trying to simulate a box with some molecules inside. i started with an nve and a thermostat. it works fine but after i tried to add a barostat and i take NaN. I did an other effort with nvt and barostat and after many timesteps but always before ending the program i receive the erro message about binhead .
Dear Nelson,
You have to define first which ensemble you want run your simulation in. NVE does not control pressure. If you want to control pressure, than it is not NVE ensemble anymore.
What do you mean you use nve and a thermostat or barostat? Which
thermo/barostats?
Some are meant to be used with fix nve and some replace fix nve. Their
doc pages explain this.
Steve
fix nve
with fix temp rescale and brensen barostat.
Dear Nelson,
What is the problem with running NPT if you want to control the temperature and Pressure (which will not allow volume to be constant)? You can’t have fixed volume (as in NVE) and then apply pressure (brendsen as in your case) to change the volume.
Regards,
Vikas
These 3 fixes can be used together. You're probably getting
a NAN b/c your system is blowing up and the box is expanding/shrinking
dramatically. i would monitor thermo output on a short timescale
and see if anything is going haywire.
Steve