[gmx-developers] Amber ions.itp

[hess at sbc.su.se]

Ah, this might be a case issue.
I'll fix it.

Berk

> Hi all!
>
> Seems current implentation of amber.ff in gromacs has missing ions
> masses in ions.itp
>
> Warning: atom name 12328 in speptide.top and
> speptide.ions.gro does not match (Na - NA)
> Warning: atom name 12329 in
> speptide.top and speptide.ions.gro does not match (Na - NA)
> Warning: atom
> name 12330 in speptide.top and speptide.ions.gro does not match (Ca -
> CL)
> Warning: atom name 12331 in speptide.top and speptide.ions.gro does not
> match (Ca - CL)
>
> WARNING 1 [file speptide.top, line 2704]:
>   4 non-matching
> atom names
>   atom names from speptide.top will be used
>   atom names from
> speptide.ions.gro will be ignored
>
>
> double-checking input for internal
> consistency...
> renumbering atomtypes...
> converting bonded
> parameters...
>
> ERROR 1 [file speptide.top, line 2704]:
>   atom Na (Res Na+-1)
> has mass 0
>
>
>
> ERROR 2 [file speptide.top, line 2704]:
>   atom Ca (Res Cl--1)
> has mass 0
>
>
>
> There was 1 warning
>
> --
> Best Regards,
> Alexey 'Alexxy'
> Shvetsov
> Petersburg Nuclear Physics Institute, Russia
> Department of
> Molecular and Radiation Biophysics
> Gentoo Team Ru
> Gentoo Linux
> Dev
> mailto:alexxyum at gmail.com
> mailto:alexxy at gentoo.org
> mailto:alexxy at omrb.pn
> pi.spb.ru
> --
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