[gmx-users] Improper dihedrals in Charmm FF

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 22 01:36:05 CEST 2011

On 4/21/2011 6:54 PM, Jianguo Li wrote:
> Dear all,
> My molecule contains -CH=CH- fragment and I am trying to create the 
> topology using Charmm FF. It seems that there is no improper dihedrals 
> for -CH=CH- fragment in Charmm FF, while other FF (e.g., Amber or 
> OPLS) has additional improper dihedrals terms for that fragment.
> Could anybody confirm this?

That seems to be the case, but you should go and look at the primary 
sources (CHARMM parameter files and literature) to see what reasoning 
might exist.


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