Dear all
I am trying to simulate interfacial phenomena of water using SPC/E. For that,at first I have simulated liquid water using NPT. Using the output data from NPT simulation, I am trying to simulate water with an extended free space on the top of liquid. While adding the free space beyond a few angstrom, pressure goes to -nan and shows an error.
100 -203.13218 50.097285 -153.03489 387.95742 -nan 28643.499
ERROR: Out of range atoms - cannot compute PPPM.
If anybody faces the situation kindly help me to come out of the error.
Thanks in advance
Dear all
I am trying to simulate interfacial phenomena of water using SPC/E.
For that,at first I have simulated liquid water using NPT. Using the output
data from NPT simulation, I am trying to simulate water with an extended
free space on the top of liquid. While adding the free space beyond a few
angstrom, pressure goes to -nan and shows an error.
100 -203.13218 50.097285 -153.03489 387.95742 -nan
28643.499
ERROR: Out of range atoms - cannot compute PPPM.
If anybody faces the situation kindly help me to come out of the error.
hard to give advice with so little information about your simulation settings.
after adding the extra space, water molecules that are now at the surface
are seeing a very different environment from when they were in bulk.
you may need to carefully relax their positions before running production MD.
axel.
Pressure goes to NaN b/c forces go to INF, which
means you have a bad geometry, and/or the box volume
is changing rapidly.
Steve