Hi Volodymyr,
Why are we setting nscm=9999999 instead of 0?
All the best
Ross
> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of Volodymyr Babin
> Sent: Wednesday, July 08, 2009 5:11 AM
> To: AMBER Developers Mailing List
> Subject: Re: [AMBER-Developers] Possible bug with ntt=3 and ntr=1 -
> Possible Fix for PMEMD.
>
> Hi Everyone,
>
> I came across this back in the winter:
>
> ----------------------------
> revision 10.16
> date: 2009/03/16 17:56:23; author: vbabin; state: Exp; lines: +3 -3
> fixed previous fix : set nscm to 0 for ntr=1 or ipimd=1
> ----------------------------
> revision 10.15
> date: 2009/03/16 17:42:00; author: vbabin; state: Exp; lines: +1 -1
> nscm/ntr : do not alter nscm for ntr=1 if it is > nstlim
> ----------------------------
> revision 10.14
> date: 2009/01/28 19:33:09; author: vbabin; state: Exp; lines: +3 -0
> better nscm for ntr=1
> ----------------------------
>
> The problem is very well explained in the A. Roitberg post in this
> thread
> and I agree/believe that the proper solution is to disallow reposition
> for ntr=1 (like it is done now in amber11).
>
> Have a great day,
>
> Volodymyr
>
>
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Received on Wed Jul 08 2009 - 18:07:52 PDT
