[gmx-users] LJ values for a fatty acid

[Anton Feenstra]

McMullen, Roger L wrote:
[...]
> System 1:  GMX forcefield with CH2 and CH3 united atoms.
> System 2:  GMX forcefield with CP2 and CP3 united atoms.
> System 3:  GMX forcefield with LP2 and LP3 united atoms.
[...]

Is there any particular reason why you *need* the GMX ff?

If not, you should use OPLS or Gromos ff.
One of the Gromos ff's has been specifically modified for
lipid tails. Apparently the dihedrals in the tail also influence
packing.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
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