AMBER Archive (2009)

Subject: RE: [AMBER] default integration scheme in 7 vs. 10

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Jul 01 2009 - 16:29:12 CDT

Hi Paul,

No Leap frog is used in all cases. PMEMD should exactly replicate Sander
behavior.

All the best
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of Paul Brandt
> Sent: Wednesday, July 01, 2009 1:49 PM
> To: amber_at_ambermd.org
> Subject: [AMBER] default integration scheme in 7 vs. 10
>
> Hello,
>
>
>
> I know this question is asked often, but I'd like to confirm what I've
> read
> in the amber mail archives. Which integration scheme is used by Sander
> in
> Amber 7 and by PMEMD in Amber 10?
>
>
>
> If I read correctly in the archive, in 7, leap frog integration was
> employed, and in Sander and PMEMD in 10, velocity Verlet is used. Is
> this
> right?
>
>
>
> Thanks,
>
>
>
> Paul
>
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