[gmx-users] Different Results with Different Platforms

[Kelechi Okoroafor]

As advised, I compared the systems between the different platforms and
found the bug.
I had initially equilibrated the pressure of my system in an NPT run before
doing an NVT run on my desktop.
Unbeknownst to me,  editconf had adjusted the coordinates of my molecules
such that the pressure during the NVT run was almost 3 orders of magnitude
higher than the initially equilibrated pressure, hence the unusual
behaviour.
I just did an NPT run on my desktop and it is loooking good.
This bug cost me some frustrating weeks of my life but on the bright side,
I may just get a publication from studying  it. :D

Thank you so, so much Mark, Justin and Szilárd.
I really appreciate your assistance!