[gmx-users] atom types consistency between atb and charmm

[Justin Lemkul]

On 1/4/18 12:20 PM, MD wrote:
> Hi Justin,
>
> Then what would be the solution if I need to add a modified amino acid in
> merged.rtp and ffbonded.itp I wonder? My amino acid will have a fairly
> large ligand covalently bonded with.

I've expounded upon CHARMM parametrization tools and methodology many 
times on this mailing list. Please search the archive to avoid me having 
to type out a long thesis that I've already posted many times before :)

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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