[gmx-users] proper dihedral function!!!

[Dallas Warren]

>   Firstly, do Gromos 96 43a2 force field in Gromacs has three dihedral 
> types.If so,what's the functions of these types?In ffG43a2bond.itp file, 
> I just found only one force constant. If I hope to use more than one 
> force constant,how can I fix it?

Not 100% sure on the question you are asking.

Is it what is the form of the function used to define the dihedrals?  If 
so, then it is in section 4.2 of the manual (4.2.6 and 4.2.7)

Is it where are all the defined dihedral types for the ffG43a2 force 
field?  If so, then they are in the bonding .itp file.  I just had a quick 
look in the bonding .itp for ffG43a2 and saw three impropers (gi_1, gi_2 
and gi_3) and then a couple of pages worth of propers (gd_#).

Hope this is of some assistence.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
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