[gmx-users] chitosan parameters?

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 2 13:07:19 CET 2012

Madhur Sachan wrote:
> Hi,
> Can anyone tell me methods to generate gromacs compatible parameters for 
> chitosan?

You need to choose a force field for which you will do the parameterization, and 
then derive them in accordance with existing force field methodology.  This 
procedure is not simple.


Putting the parameters in suitable format for use with Gromacs requires a 
thorough understanding of Chapter 5 of the manual.



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


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