AMBER Archive (2009)

Subject: Re: [AMBER] Simulated annealing

From: David A. Case (
Date: Thu Feb 26 2009 - 09:52:18 CST

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.


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