Re: [AMBER] restart an SMD run

From: Asmita Gupta <asmita4des.gmail.com>
Date: Tue, 12 May 2015 17:37:39 +0530

Thanks again,


One last thing..i used this value as r2 and force values seems to be
continuous now....like this:-

-------------------------------------
head dist_vs_t_2nd_run-

 50.65900 49.62175 6.22351 0.00000
    50.65901 49.63891 6.12062 0.00007
    50.65902 49.65702 6.01198 0.00013
    50.65903 49.67611 5.89754 0.00019
    50.65904 49.69581 5.77938 0.00025
------------------------------------

Shouldn't the 4th column be continuous too (values should start from
41.something)??


On Tue, May 12, 2015 at 5:21 PM, Jason Swails <jason.swails.gmail.com>
wrote:

> On Tue, May 12, 2015 at 7:42 AM, Asmita Gupta <asmita4des.gmail.com>
> wrote:
>
> > Thanks Jason for the reply...
> >
> > I have one doubt here....after the 1st run was complete, the "real" RC
> > value was 49.60516 while the "target" was 50.65900. So what should be the
> > value of r2 for setting up the second run starting from previous restart
> > file.
> >
>
> ​The target (50.659).
>
> HTH,
> Jason
> ​
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue May 12 2015 - 05:30:03 PDT
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