[gmx-users] How to add any new force field to GRMOACS for modelling the system of interest?

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 5 14:07:15 CET 2009

wuxiao wrote:
> Hi,
>   I would like to perform some MD simulations for polymeric system using 
> GROMACS. Only to find that none of the existing force fields is suit to 
> my system. Fortunately, the force field functions and the coresponding 
> parametes have been published. So an idea comes to me that whether I can 
> add this forcefield to GROMACS for modelling the system. Are there any 
> guys in this maillist who did so. Any hints would be thanked.

With a thorough understanding of Chapters 4 and 5, as well as having a look at 
how the existing force fields are organized, you should be able to implement 
your new force field.


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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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