ahmet yıldırım wrote:
Hi,
/quote from a paper: A twin range cut-off for van der Waals (0.9/1.4 nm)
and a smooth particle mesh Ewald algorithm for Coulomb interactions
(switching distance of 0.9 nm) were used./
i.e.this means:
; NEIGHBORSEARCHING PARAMETERS
.
rlist
Hi,
*quote from a paper: A twin range cut-off for van der Waals (0.9/1.4 nm)
and a smooth particle mesh Ewald algorithm for Coulomb interactions
(switching distance of 0.9 nm) were used.*
i.e.this means:
; NEIGHBORSEARCHING PARAMETERS
.
rlist = 0.9
; OPTIONS FOR ELECTROS
Hi Ahmet,
> Let's imagine a sphere(two concentric spheres):
> radius of the inside small sphere=rvdw
> radius of the big sphere=rcoulomb
> distance between two of our nested spheres:rlist
> is this approach correct?
No. I suggest you read section 4.6.3 (and probably also 4.6.2) in the
Gromacs Ma
Dear users,
*Berk Hess says:
[gmx-users] a) rlist vs rvdw/rcoulomb size confusion, and b) reduced units
Mon Jul 16 14:17:12 CEST 2007*
There are three options in Gromacs.
The option you want is rcoulomb < rlist and rvdw < rlist.
This works and gives the most accurate and also the most costly int
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