[gmx-users] Bond length - prodrg

[Michal Kolinski]

Bond length - prodrg?

I started to use prodrg to generate topologies for my molecules.

Can someone please explain why did I obtain different bond length

for set of similar molecules:

 

       c=c-c   bond length                     1.39  ;  1.53

    c-c=c-c   bond length        1.53  ;   1.39 ; 1.53

c-c-c=c-c-c bond length 1.53 ; 1.39 ; 1.39 ; 139 ; 1.53 

 

Please give me some comment on this. 
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