[gmx-users] non-zero total charge for water

[Mark Abraham]

JMandumpal wrote:

> It says, System has non-zero total charge: -2.580000e-01.

> [ molecules ]
> SOL 258

There's a pattern here.

> tip5P.itp file
> -----------------------------------------------------------------------
> [ moleculetype ]
> ; molname  nrexcl
> SOL        2
>                                                                         
>                                                                         
>                                                    
> [ atoms ]
> ; id    at type res nr  residu name  at name    cg nr  charge
> #ifdef _FF_OPLS
>   1    opls_118    1    SOL      OW        1      0
>   2    opls_119    1    SOL      HW1        1      0.24
>   3    opls_119    1    SOL      HW2        1      0.241
>   4    opls_120    1    SOL      LP1        1      -0.241
>   5    opls_120    1    SOL      LP2        1      -0.241

... and there's a broken pattern here.

Mark