AMBER Archive (2005)

Subject: Re: AMBER: comparing md trajectories

From: Austin B. Yongye (ayongye_at_chem.uga.edu)
Date: Wed Aug 10 2005 - 16:16:08 CDT


hey Carlos,
>>Can someone let me know how to generate a 2d-rmsd plot of the two
>>trajectories, with T1 on the x-axis and T2 on the y-axis ie compare
each >>frame in T1 with every frame in T2?
>>Thanks,

> moil-view can do this (it is on the Amber CD but requires
> an SGI computer to run).
Moil-view is what I have been using. please somebody correct me if I am
wrong. So far Moil-view can perform 2drmsd's only on individual
trajectories (ie compare every frame in trajectory-I to every other frame
in the same trajectory). What I can't get moil-view to do, is to read in
trajectory-I, read in trajectory-II, and compare every single frame in
trajectory-I to every single frame in trajectory-II.
I know this can be done, but I just can't figure that out yet.

>ptraj might do it, check the manual.
>carlos
The ptraj command for 2drmsd's did not allow me to specify how the
trajectories will be compared.
2drms [out filename] [raw | ps | plotmtv] [mass] [mask]

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