Re: [AMBER] Any way to apply different dt(time/step) to different steps

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Wed, 30 Jun 2010 23:33:16 -0400

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
>
> _________________________________________________________________
> Hotmail is redefining busy with tools for the New Busy. Get more from your inbox.
> http://www.windowslive.com/campaign/thenewbusy?ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_2
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
-------------------------
Daniel R. Roe
Postdoctoral Associate
SAS - Chemistry & Chemical Biology
610 Taylor Road
Piscataway, NJ   08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 30 2010 - 21:00:03 PDT
Custom Search