AMBER Archive (2007)

Subject: Re: AMBER: Can I measure improper torsion by ptarj?

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 12 2007 - 10:36:07 CST

On Tue, Mar 13, 2007, Chengwen Chen wrote:
>
> I would like to get a improper torsion angle of a md trajactory. But it
> seems that ptraj only provide measuring torstion angle, right? How can I get
> the improper torsion angle with ptraj, or any other method? Thank you .

I don't think ptraj knows if a torsion is "proper" or "improper". Have you
tried any experiments to see what happens if you just provide the four atoms
you have in mind?

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu