[gmx-users] The meaning of rlist, rvdm and rcolumn

[Li Dawei]

Dear Anton:


Sorry, I still can not fellow. Do you mean:

1, In every nstlist steps, neighbor will be build. And the neighbor list
contains pairs whose distance is shorter than rvdw or rcoul.
2, Only paris whose distance is shorter than rlist will be calculated in
each step?

If this is the case, the actual cut-off is rlist?

Thanks.


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Anton Feenstra
Sent: Tuesday, July 27, 2004 4:37 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] The meaning of rlist, rvdm and rcolumn


Li Dawei wrote:

> Dear Anton:
> 
> Thanks for your reply. But why grompp requir that rlist<=rvdm? It is 
> terrible.

Sorry, my mistake. It is the other way around:
Every nstlist steps, all atoms within rvdw and rcoulomb are found and
forces evaluated. All atoms within rlist are put in the (short range)
neighborlist. Each step, vwd and coul forces all atom pairs in the
neighborlist are reevaluated.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
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