On Fri, Jun 09, 2017, Garima Singh wrote:
>
> I am using cpptraj for trajectory analysis. when calculating
> SASA found this type of plot.
> I can't understand why vertical lines is present in plot? see the
> plot how to solve this issue?
> command use for calculation is
> molsurf :1-81 out sasa.dat time 0.002 Probe
The molsurf program occasionally fails, and you may be seeing that. Find a
frame that gives zero (or some other "odd" value) for the surface area, and
run molsurf by hand on that frame...that might give some clues.
(At least in the past, other molecular surface programs, such as MSMS, had
similar problems--some frames would just not work. But you might try
different programs: Mike Connolly's original "ms" code seems pretty robust.)
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jun 09 2017 - 06:00:11 PDT
