[gmx-developers] sd1 reference

[Berk Hess]

This is a quite standard (intended to be) second order SD integrator.
I don't know if there's a reference for it.
I just realized I made a small mistake in the derivation. This explains
the order delta t/gamma
temperature error that is reported in the manual. I will fix this in a
next version.
That makes the accuracy of sd1 identical to sd for simulations without
constraints.
With constraints sd is more accurate.

Berk

On 12/15/2010 04:21 PM, Jesus Antonio Izaguirre wrote:
> Hello
>
> Can someone point me to the reference for the 'sd1' algorithm. I
> haven't been able to find it yet. At least I'd like a complete
> description of the equations implemented. Best regards
>
> Jesus