[gmx-users] rigid or flexible water models
x.periole at rug.nl
Mon May 10 15:33:58 CEST 2010
It is important to add that none f the current model (TIP3P and SPC)
been parameterized to be used as flexible. The Flexible option used for
minimization if necessary.
Using flexibility for both the HOH angle and the OH bonds will result
different model and as far as I know it will not be better than TIP3P
Just that you know where you re going.
On May 10, 2010, at 3:21 PM, Justin A. Lemkul wrote:
> shahab shariati wrote:
>> Dear Justin
>> application of SETTLE algorithm is equal to rigidity. is it true?
> That would be the implication. If it's not flexible, it's rigid.
> And if it's rigid, then the SETTLE constraint algorithm is being
> applied to it.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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