[gmx-users] attachs ; question tree messages:how?

[Anton Feenstra]

Albert Sun wrote:

> Dear Users,  Nuno
>  
> Sorry,  I attached here my three files and seek your help to find the problem,
> because the Gromacs stopped when a make mdrun.
[...]
> ; type mass charge ptype sig eps
> AR 1.0 0.0 A 1.0 1.0 
[...]
> dt = 0.002
[...]
> rlist = 2.5
[...]
> rcoulomb = 2.5
[...]
> rvdw = 2.5

I'm pretty sure this combination of parameters doesn't make sense. The mass
and LJ parameters of AR are all 1, which would be consistent with 'reduced'
MD units. But the timestep and cut-offs seem in 'normal' MD units (ps and nm).
That won't work.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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