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:
http://www.gromacs.org/Documentation/How-tos/Parameterization
-Justin
Thanks
Regards
Maria
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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