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

[Justin Lemkul]

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

-- 

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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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