[gmx-users] Removing errors related to missing dihedrals.

Justin Lemkul jalemkul at vt.edu
Fri Feb 15 00:09:06 CET 2013

On 2/14/13 11:54 AM, Abhishek Acharya wrote:
> Hello Justin
> Thank you very much for your effort and help. I will try adding new
> parameter corresponding to the errors. Meanwhile just out of curiosity and
> possible need, what should be done in case no matching parameters are
> found for the missing dihedrals? I see that there are 6 fields in the
> dihedrals section of ffbonded.itp. How do we calculate these parameters
> for new dihedrals ?

Refer to the primary literature for your chosen force field and follow whatever 
the procedure is.



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


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