[gmx-users] Something weird with shell particle dynamics

[Luca Banetta]

Just solved the problem! I have seen one of your comments justin and i
fixed it! Thank yoi really much!
Il 15/Giu/2016 13:28, "Justin Lemkul" <jalemkul at vt.edu> ha scritto:

>
>
> On 6/15/16 5:06 AM, Luca Banetta 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?
>>
>>
> Either the topology is wrong or your method of declaring the shell type is
> wrong.  Without seeing the modified force field file(s) and topology, it's
> impossible to say.
>
> -Justin
>
> Really looking forward to hearing from anyone soon.
>>
>> Best regards.
>>
>> Luca
>>
>> <
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>>
>>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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