[gmx-users] tip5p water model:Atomtype LP1 not found
jalemkul at vt.edu
Thu Apr 11 12:39:53 CEST 2013
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)
> [ 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
> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540)
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