[gmx-users] Cutoff length
David van der Spoel
spoel at xray.bmc.uu.se
Mon Dec 5 14:34:30 CET 2005
Xavier Periole wrote:
> 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 !!!
Which is described in some detail in our recent paper on water simulations:
We also describe there the effect of using a reaction field dielectric
constant less than infinite. Our conclusion is that these should be avoided.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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