Re: [AMBER] Simulated annealing

From: Ibrahim Moustafa <I.moustafa.psu.edu>
Date: Thu, 26 Feb 2009 11:32:32 -0500

Thanks to Dr. Case and Dr. Carlos for their reply. I'll try what they
suggested.

  thanks,
 Ibrahim


On 2/26/09 10:52 AM, "David A. Case" <case.biomaps.rutgers.edu> wrote:

> On Thu, Feb 26, 2009, Ibrahim Moustafa wrote:
>
>>>> The plan was to apply the SA for 10 cycles, each starting with a new set of
>>>> velocities by changing ig values every time randomly.
>
>>>> imin=0, irest=0, ntx=5,
>
> By setting ntx=5, you are asking to use the velocities that are in the
> restart file (e.g., as a continuation of an existing trajectory). In
> this case, velocities will always be the same, regardless of the values
> for ig or ntt. As Carlos suggested, you probably want to set ntx=1 and
> tempi to some suitable non-zero value.
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 27 2009 - 01:18:08 PST
Custom Search