AMBER Archive (2009)

Subject: Re: [AMBER] Simulated annealing

From: Ibrahim Moustafa (I.moustafa_at_psu.edu)
Date: Thu Feb 26 2009 - 10:32:32 CST

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_at_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
>
>
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