[gmx-users] Something weird with shell particle dynamics

[Mark Abraham]

Hi,

I have no idea about this code, but you might have more luck when starting
new work choosing a recent version, which may have bugs fixed...

Mark

On Wed, Jun 15, 2016 at 11:06 AM Luca Banetta <luca.banetta at gmail.com>
wrote:

> Dear all gromacs users,
>
> I am trying to run a shell molecular dynamics simulation using  GROMACS
> version 4.6.5.
>
> First of all a shell particle has been introduced in an OPLS-AA force
> field.
>
> Unfortunately, immediately after the mdrun has been started this fatal
> error appeared: “Something weird with shells. They may not been bonded to
> something”. I try to understand  the error  taking a look at the source
> code “shellfc.c”  but I don’t really imagine a possibile cause for this
> situation.
>
>
>
> Can someone suggest me a possible origin of this mistake?
>
> Really looking forward to hearing from anyone soon.
>
> Best regards.
>
> Luca
>
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