[gmx-users] fatal error when using Martini CG force field

[XAvier Periole]

On Jun 12, 2009, at 4:27 AM, lammps lammps wrote:

> When I use CG martini force field to do simulation, and use the  
> example of Martini website.
>
> There are many warnings when grompp the mdp file:
> --------------
> WARNING 4 [file mem16.top, line 41]:
>   For proper thermostat integration tau_t (0.1) should be more than an
>   order of magnitude larger than delta_t (0.02)
> -------------
>
> After running long time, a fatal error appears:
> Fatal error:
> 1 of the 13956 bonded interactions could not be calculated because  
> some atoms involved moved further apart than the multi-body cut-off  
> distance (1.2 nm) or the two-body cut-off distance (1.2 nm), see  
> option -rdd, for pairs and tabulated bonds also see option -ddcheck
>
See what -rdd is for as suggested by Justin, a value of 1.4/1.5
is generally helping solving this problem.


> What does it matter?
>
> Thanks in advance
>
> -- 
> wende
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