[gmx-users] query about itp file of sugar

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 26 02:22:25 CET 2008

> I wnt to generate an itp file for carbihydrate which contains a 
> glucose,a galactose and a neuraminidase.I want to know which force fied 
> to use and the the linkages to use for the sugar.Please let me know the 
> way by which I can make the itp file for the sugar.Eagerly waiting for a 
> reply,

Deciding which force field to use is something you must do. Read the 
literature and consider what you hope the simulation to achieve and make 
a decision that seems sound in the context of what other people have 
been doing. You may find that your choice of force field will drive your 
choice of simulation software.


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