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

[Justin Lemkul]

On 1/4/18 8:41 AM, MD wrote:
> Hi Gromacs folks,
>
> I was using atb to generate topology files for my ligands and modified
> amino acid and needed to change the atom types from atb output to make them
> consistent with charmm, the force field I used, since I need to include a
> modified amino acid.
>
> I wonder if there is a way to change all the atom types systematically and
> automatically or it is the only way to change them manually?

You can't combine anything from ATB (which is for the united-atom GROMOS 
force field) with CHARMM. Mixing and matching force fields is 
fundamentally invalid because they all rely on different assumptions, 
functional forms, etc.

-Justin

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

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