[gmx-users] Improper Dihedrals

Dallas Warren dallas.warren at vcp.monash.edu.au
Thu Oct 24 09:04:41 CEST 2002

Just wondering how the improper dihedrals are generated from the i - l 
terms included in the ff__bon.itp

Reason being I get a warning "No default Improper Dih. types" when using 
grompp on a molecule and are trying to work out what I am missing in the 
bon.itp file i.e. which of the i-l pair is missing to generate the improper.

What makes it rather weird is it is the C=O planar section of an amide bond 
where the error appearing, and I have (well I think I have, and it does 
look like it) defined the improper in the same manner that it is done for 
the amino acid residues in the .rtp files.

Any suggestions?

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 9076
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