Hi Mohamed
Amber dosent have this facitlity to reduce the restrain automatically You
need to created different input file and submitted it on one shot
Hopping to be helpful
On Wed, 01 Apr 2020, 14:50 mohamed marzouk, <mohamedmarzoukphysics.gmail.com>
wrote:
> Dear Amber users,
> I did conventional molecular dynamic simulation many times, my question
> related to NPT ( equilibration step ) how can I remove the position
> restrain gradually?
> To be clear, If I started the NPT step by position restrain 500 and want
> to decrease after 1 nsec to 450 then 2 nsec 400 and so on.
> Is any function in Amber to do this automatically, because it’s not so
> good to do it manually
>
> Best regards,
> Mohamed Marzouk Sobeh
> Ph.D student at Life Science and Technology, Tokyo Institute of
> Technology, Tokyo, Japan.
> T.A Physics department,Ain Shams University, Cairo, Egypt.
> Emails:
> mohamed_marzouk.sci.asu.edu.eg
> marzouk.aa.m.titech.ac.jp
> marzouk_biophysics.yahoo.com
> mohamedmarzoukphysics.gmail.com
>
> Mob. and WhatsApp.:
> +81 070-4070-9549
> +2 01061417414
>
>
>
>
>
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Received on Wed Apr 01 2020 - 06:00:04 PDT
