I've tried to execute a series of simulations of MB-pol water subjected to a static electric field by using LAMMPS patched with MBX. After multiple trials, where I've employed not only the standard LAMMPS keyword "efield" (https://docs.lammps.org/fix_efield.html) for applying a force to the instantaneous charges but also the newly released package ELECTRODE (https://aip.scitation.org/doi/10.1063/5.0099239), I've noticed that MB-pol water appears to be completely unaffected by the applied fields even for field strengths that certainly would produce measurable (sizable, in truth) effects. A possible source of this problem might be related to the fact that LAMMPS is not capable of having access to the partial charges from MBX but, on this point, I kindly ask you to investigate further and possibly to fix this issue in the future.
Many thanks in advance for your kind support and huge thanks for this great code!
Dear developers,
I've tried to execute a series of simulations of MB-pol water subjected to a static electric field by using LAMMPS patched with MBX. After multiple trials, where I've employed not only the standard LAMMPS keyword "efield" (https://docs.lammps.org/fix_efield.html) for applying a force to the instantaneous charges but also the newly released package ELECTRODE (https://aip.scitation.org/doi/10.1063/5.0099239), I've noticed that MB-pol water appears to be completely unaffected by the applied fields even for field strengths that certainly would produce measurable (sizable, in truth) effects. A possible source of this problem might be related to the fact that LAMMPS is not capable of having access to the partial charges from MBX but, on this point, I kindly ask you to investigate further and possibly to fix this issue in the future.
Many thanks in advance for your kind support and huge thanks for this great code!
Best wishes, Giuseppe Cassone