[gmx-users] Re: cutoff problem
x.periole at rug.nl
Wed Mar 24 23:45:29 CET 2010
On Mar 24, 2010, at 10:58 PM, Vitaly V. Chaban wrote:
>> I want to test different values of cutoff for vdw. However, in the
>> list someone said cutoff = 0.9 for vdw was used for paramaterizing
>> of >Gromos force field, other values would cause error, and also
>> there was someone saying that cutoff for vdw should be set to 1.4.
>> Can >someone make this question clear? Thanks a lot.
> The common rule for all FFs is to set the LJ-cutoff around
> 2.5*sigma(LJ12-6). In fact, you'll get about 0.9 nm for the most
> objects. I see nothing terrible if you use, say, 1.4 nm just because
> the difference will be negligible.
Where is that coming from? This is so wrong!
> Just test it. :)
I've you ever tried that on a lipid bilayer?
Who could ever say (whatever force field) a vdW cutoff of 0.9/1.4 nm
is no difference?
> Dr. Vitaly Chaban
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