On 4/10/13 5:22 PM, "Lachele Foley" <lf.list.gmail.com> wrote:
>We had to add very small hydroxyl H vdW parameters in GLYCAM. Without
>them, once in a while, if everything was just right, the hydroxyl H
>could collapse onto a nearby atom with a negative partial charge (not
>the directly bonded hydroxyl O, but some other atom nearby).
If you intended to use TIP3P, SPC, SPC/E, you need to turn on SHAKE. If
you do not turn on SHAKE, the water model is no longer TIP3P, SPC, SPC/E
(or most of the water models).
Yong
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Received on Wed Apr 10 2013 - 19:30:03 PDT
