[gmx-users] Rcut-off etc.

[Mark Abraham]

----- Original Message -----
From: Sai Pooja <saipooja at gmail.com>
Date: Friday, July 16, 2010 9:06
Subject: [gmx-users] Rcut-off etc.
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi,> 
> NOTE 4 [file /fs/home/sm868/llamapooja/ffsb/Setup/nvt.mdp]:>   The sum of the two largest charge group radii (0.510406) is larger than>   rlist (2.000000) - rvdw (2.000000) > 
> 
> 
> NOTE 5 [file /fs/home/sm868/llamapooja/ffsb/Setup/nvt.mdp]:>   The sum of the two largest charge group radii (0.510406) is larger than>   rlist (2.000000) - rcoulomb (1.800000) > 
> How does this effect the simulation? Do these introduce errors?

Potentially. See the discussion of twin-range cutoffs in the manual, section 4.6.3

Mark

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