[gmx-users] amber force field

Justin A. Lemkul jalemkul at vt.edu
Sun May 1 14:59:35 CEST 2011

Maria Hamilton wrote:
> Hi all friends
> If I want to use tip4pew model for water from Amber forcefield, can I 
> use itp files in PRODRG site for the other components?

PRODRG topologies are (supposedly) compatible with Gromos force fields, but 
TIP4P-EW is not implemented for any of these parameter sets.  Any attempt to 
combine these would inevitably result in fatal errors from grompp about missing 
atomtypes.  More to the point, one should never mix and match force fields. 
See, for instance, the discussion at:



> Thanks
> Regards
> Maria


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


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