The simplest way is to do a first run setting dt=.001 and nstlim 5000,
then do a second run using the restart file from the first run and
setting dt=0.002 and nstlim=10000. For the second run make sure
irest=1 and ntx=5.
On Wed, Jun 30, 2010 at 10:25 PM, Yiyu Li <yiyuli.usc.edu> wrote:
>
> Hi,
>
> I am using sander to do annealing. I want to apply different dt (time/step) value to different steps. For example, dt = 0.001ps for the first 5000 steps and dt =0.002ps for 5000-10000 steps. Is there any way to do that in Amber? Thank you.
>
> Best,
> Yiyu
>
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Daniel R. Roe
Postdoctoral Associate
SAS - Chemistry & Chemical Biology
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Received on Wed Jun 30 2010 - 21:00:03 PDT
