[gmx-users] TIP3P for GROMOS96 force field
joao.henriques.32353 at gmail.com
Mon Nov 23 20:40:28 CET 2015
You may not want to use TIP3P with GROMOS ffs, as the latter were
intended/developed to be used with the SPC variants.
Still, if you really want to use TIP3P, you'll have to get your hands dirty
and let the force field know about the water model in question. I.e. you
must edit the force field. A first place to look at is the ffnonbonded.itp.
You must introduce the HW and OWT3 atom types and their c6 and c12
Still, please notice the earlier warning. GROMOS and TIP3P may not go well
together (I haven't checked the literature).
On Mon, Nov 23, 2015 at 8:11 PM, Ali Mohyeddin <mohyeddin61 at gmail.com>
> Dear Gromacs users,
> I am going to use TIP3P water model in GROMOS96 54a7 force field. But in
> water model selecting menu, there are only SPC and SPCE suggestions. How
> can I add TIP3P to GROMOS96 54a7 force field? In directory of
> gromos54a7.ff, there is a tip3p.itp file. When I use it, error "Atomtype HW
> not found" occurs.
> Ali Mohyeddin
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