[gmx-users] tip5p water model:Atomtype LP1 not found

[Ahmet yıldırım]

Dear Justin,

I copied to gmx.ff it. You know the tip5p shows the general shape of the
5-site water models but the spc shows the general shape of the 3-site water
models. Therefore I need tip5p.itp.
How can you get it?


2013/4/11 Justin Lemkul <jalemkul at vt.edu>

> On Thu, Apr 11, 2013 at 1:56 AM, Ahmet yıldırım <ahmedo047 at gmail.com>
> wrote:
>
> > Dear users,
> >
> > I am trying MD simulation of tip5p water model. I am getting Fatal
> > Error:Atomtype LP1 not found.
> > There isnt LP in atomtypes.atp file. Which one corresponds to LP1 and LP2
> > atoms in atomtypes.atp file?
> > (I am using Gromacs 4.5.5)
> >
> >
> > usr/share/gromacs/top/gmx.ff/tip5p.itp
> > ...
> > [ atoms ]
> > ; id    at type res nr  residu name     at name         cg nr   charge
> > 1       OW            1       SOL              OW             1       0
> > 2       HW1              1       SOL             HW1             1
> > 0.241
> > 3       HW2           1       SOL             HW2             1
> 0.241
> > 4       LP1           1       SOL             LP1             1
>  -0.241
> > 5       LP2           1       SOL             LP2             1
>  -0.241
> > ....
> >
> >
> It looks like someone has erroneously modified your files. The TIP5P model
> should not be included in gmx.ff (Gromos force fields should be used with
> SPC), and the atom type for both LP1 and LP2 should be MW.
>
> -Justin
>
> --
>
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540)
> 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Ahmet Yıldırım