AMBER Archive (2005)

Subject: Re: AMBER: Question about radial command in ptraj

From: opitz_at_che.udel.edu
Date: Mon Mar 14 2005 - 14:04:55 CST

('binary' encoding is not supported, stored as-is) The problem with specifying more intervals in ptraj simply has more
increments, while the shape of the curve is still jagged and has sharp
corners rather than a smooth function.
In the past I had used InsightII to get the g(r), but I do not have
access to it anymore. In InsightII the g(r) for the same molecule was
smooth, while in ptraj it comes out jagged. That is ultimately why I am
asking the question, I know that the g(r) of this molecule can look
smooth, but am not sure if or how I can get it from Amber/ptraj.
If Carnal can do this, how would I get a g(r) from carnal?

Best Regards,

Armin

==============Original message text===============
On Mon, 14 Mar 2005 14:48:17 EST Bill Ross wrote:

Carnal also does radial distributions, and you can specify
the radial increments. Possibly ptraj allows this as well?

Bill

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