[gmx-users] Improper dihedrals in Charmm FF
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
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