[gmx-users] Something weird with shell particle dynamics

[Luca Banetta]

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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