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

Justin Lemkul jalemkul at vt.edu
Tue Oct 17 20:24:38 CEST 2017

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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