[gmx-users] simulation Self assembly monolayers with OPLS-TIP3P (CPU and GUP)

[Pratiti Bhadra]

Dear All,

I am having a problem with OPLS FF.

If I simulated SAMs layer with only water layer (without any peptide and
protein) using OPLS-AA + TIP3P in GPU system that simulation is simulated
properly there is no problem. But if the same system I run using MPI
(parallel gromacs) then water molecules are penetrating SAMs layer going
toward Sulfure atoms and make a whole in SAM layer. I am confused why both
system is giving me separate result? I want it to run in MPI.

Can anyone solve this problem?

Looking forward.

Regards,
Pratiti