[gmx-users] Regarding ATB/PRODRG server for charmm 36 FF

[Justin Lemkul]

On 10/17/17 2:03 PM, Dilip H N wrote:
> Hello,
> 1] I want to run simulations using charmm 36 FF in gromacs, will it be
> compatible with charmm 36 FF ..??
>
> 2] How does it asses the molecule naming since in each force field the
> atoms of the molecules may be named differently...
>
> Any suggestions...

ATB and PRODRG produce topologies for the GROMOS family of force fields. 
They are therefore incompatible with CHARMM36. Do not mix and match 
force fields. If you want a CHARMM-compatible topology for some 
arbitrary molecule, use the CGenFF server.

-Justin

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

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