[gmx-users] Cutoff length

[Xavier Periole]

All this is pretty interesting !!

> coulombtype            = Reaction-Field
> rcoulomb               = 1.8

Why so long ?

> epsilon_r              = 100.0

Which solvent is this supposed to represent ?

> vdwtype                = Cut-off
> rvdw                   = 1.0

extremely short !

>
> dispcorr               = no

May be you have to check a paper that discribe the force field
you use and get the same parameters ... You can change the
properties of you force field by changing the size of a cut-off.
Longer is not necerally better !!!

XAvier

-- 
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 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole
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