[gmx-users] Cutoff length
Xavier Periole
x.periole at rug.nl
Mon Dec 5 14:26:23 CET 2005
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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