[gmx-users] Re: cutoff problem
Vitaly V. Chaban
vvchaban at gmail.com
Thu Mar 25 09:29:09 CET 2010
On Thu, Mar 25, 2010 at 12:45 AM, XAvier Periole <x.periole at rug.nl> wrote:
> 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!
>From the properties of LJ12-6 curve.
>> Just test it. :)
> I've you ever tried that on a lipid bilayer?
My interests are a bit shifted from bilayers. What concrete atom pair
will cause the problem in your example?
> 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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