Thank you Carlos
Yes I want to use both as umbrella restrain
So how do I edit my script
&wt type='DUMPFREQ', istep1=50 /
&wt type='END' /
DISANG=N_C_3.4
DUMPAVE=dist_N_C_3.4.dat
/
Will adding one line behind angle restrain make it work?
________________________________
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Sent: Friday, August 12, 2016 11:22:27 AM
To: AMBER Mailing List
Subject: Re: [AMBER] umbrella sampling restraining both angle and distance
You can restrain both, but it's not clear if you're asking if you can use
both as umbrella restraints and change get the target values. If yes, the
most direct way is to do 2D umbrella sampling, changing them independently.
On Aug 12, 2016 12:50 PM, "Thakur, Abhishek" <axt651.miami.edu> wrote:
> Hi everyone,
>
> I was just wondering that is is possible to restrain both distance and
> angle at a same time in umbrella sampling.
>
> What I want is to restrain my ligand at a distance between 1.2 to 3.4
> angstrom and at an angle between 150 to 180 degrees.
>
>
> Everywhere I can see either they restrain angle or distance.
>
>
> Thanking you,
>
> Abhishek
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Received on Fri Aug 12 2016 - 16:00:03 PDT
