[gmx-users] fatal error when using Martini CG force field
x.periole at rug.nl
Fri Jun 12 09:12:51 CEST 2009
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
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