[gmx-users] Dispersion Correction using Charmm36 FF and compressibility

[Frederic Schneider]

Hello,

I have two question regarding the simulation of a solute in different 
lipid solvent (mixture of triglyceride, which is a simplified version of 
the complex oil) as well as other solvents like carbitol.

I use the parameter from cGenFF together with the charmm36 forcefield.

First question: Have I turn off the Dispersion correction, like it is 
described on the homepage? I get a smaller Densities compared to the 
full "Enerpres" dispersion correction, which are even more smaller 
compared with the experimental value for the complex lipid oil.

Second question: Is it important to change the compressibility for the 
pressure coupling, because I don't simulate in water, where the 
compressibility is typical set to 4.5e-5. I use the Parrinello-Rahman 
pressure coupling for my production run.

Thanks.

Best regards

Frederic

-- 
Frederic Schneider, M.Sc.
TU Braunschweig
Institut für Medizinische und
Pharmazeutische Chemie
Beethovenstraße 55
38106 Braunschweig
Tel.:+49 (0)5 31/ 391 84 51