[gmx-users] Shift function: rcoulomb-switch

[Juliette N.]

Sorry I meant he default rcoulomb-switch   is 0. I am using OPLSAA. Just
confused 0.1 nm switch distance to rc=1.1 doesnt give artifact. I think i
am confusing this with the buffer zone needed between rc and rlist!

On 18 February 2012 10:21, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:

> On 19/02/2012 2:01 AM, Juliette N. wrote:
>
>> Hi,
>>
>> I am trying to figure out the best setting for cut offs and r_switch for
>> my system based on shift functions.
>>
>> coulombtype         =  Shift
>> vdw-type                =  Shift
>> rcoulomb-switch     =  1
>> rvdw-switch         =  1
>>
>> ;               Cut-offs
>> rlist               =  1.35
>> rcoulomb            =  1.1
>> rvdw                =  1.1
>>
>> The above setting works well but just wanted to make sure setting
>>
>> rcoulomb-switch     =  1
>> rvdw-switch         =  1
>>
>> is not technically wrong. The default rcoulomb   is 0 and setting it to 1
>> does not affect my result. Is there specific reason for default value of
>> rcoulomb-switch     =  0       or I can leave 0.1 nm distance between
>> rcoulomb-switch and cutoff of 1.1 as above?
>>
>
> Your force field should be dictating your settings. If you do something
> else, then the burden of proof that it makes a reasonable model is on you.
> :-) The position of the switch changes the shape of the function. What that
> does to the model is anyone's guess.
>
> Mark
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-- 
Thanks,
J. N.
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