[gmx-users] Re: Neigborsearching, Electrostatics and vdw options

[Justin A. Lemkul]

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                     = 0.9
> 
> ; OPTIONS FOR ELECTROSTATICS AND VDW
> coulombtype           = PME          
> rcoulomb                 = 0.9    
> vdw-type                 = Cut-off
> rvdw                       = 1.4   
> 
> Am I wrong?

You are correct.

> A twin range cut-off for van der Waals (0.9/1.4 nm) means rlist/rvdw. 
> isnt it?/

Yes.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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