[gmx-users] Umbrella sampling of phosphate ion binding

[Dallas Warren]

What forcefield is that for?  Sounds like it is more than likely one of the AMBER ones.

What forcefield are you using for the rest of your system that you are simulating?

Are they the same?  They should be.

If not, are they compatible?  A minor number of them are compatible to some degree, such as with a version change for a given forcefield.  However, vast majority are not and combining those that aren't compatible them will make a nice random number generator that you can spend lots of time using and not get anything out that is publishable.

See http://www.gromacs.org/Documentation/Terminology/Force_Fields#Usage and the first point at http://www.gromacs.org/Documentation/How-tos/Parameterization

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.
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