I trying to simulate a charged system with mbtools package using NPT + MMM2D method for electrostatics interactions.
For NPT I am using: integrate set npt_isotropic $p_ext $piston_mass 1 1 0 => just resize the box simulation in x & y directions flush stdout #-cubic_box thermostat set npt_isotropic $systemtemp $gamma_0 $gamma_v
For MMM2D I am using: # --- The simulation Box is periodic in both directions setmd periodic 1 1 0 cellsystem layered 12 inter coulomb $bjerrum mmm2d 0.0001 Furthermore, I am using two wall-constraints: constraint wall normal 0 0 1 dist 5.5 type 9 constraint wall normal 0 0 -1 dist 32 type 9
The initial box simulation is {19.5755293879 19.5755293879 46.9041576} ------------------------ The simulation runs without problems. However, when I try to restart the simulations with a checkpoint I got the next messages: WARNING: If electrostatics is being used you must use the -cubic_box option! Automatically reverting to a cubic box for npt integration. Be aware though that all of the coulombic pressure is added to the x-direction only! (ATN: Reading just one checkpoint!).::mbtools::analysis > setting up analysis ::mbtools::utils > initializing vmd to : offline WARNING: If electrostatics is being used you must use the -cubic_box option! Automatically reverting to a cubic box for npt integration. -------------------------------
So, after restarting the simulations ESPResSo automatically changes the NPT parameters to:
integrate set npt_isotropic $p_ext $piston_mass 1 1 1
=> resize the box simulation in all directions New Box simulation: {19.506115872 19.506115872 19.506115872}
I was wondering if it is possible to preserve the original NPT parameters and how to do it? Could you help me with this issue? Thanks a lot,