AMBER Archive (2004)

Subject: AMBER: Re: Amber

Date: Tue Sep 28 2004 - 16:35:01 CDT

('binary' encoding is not supported, stored as-is) Hello,

Now it works perfect!

Thank you for your help.


==============Original message text===============
On Tue, 28 Sep 2004 19:37:25 GMT "Thomas E. Cheatham, III" wrote:

> PTRAJ: distance out model1-3-md1-dist1.dist time 0.1 :84_at_ND2 :197_at_O
> WARNING: Error in mask string, no "@" or ":" present

I forgot to mention that you need to give every distinct distance, bond,
angle, or dihedral command a unique identifier; this allows the results to
be saved and analyzed later... So the command should be

distance d1 out model1-3-md1-dist1.dist time 0.1 :84_at_ND2 :197_at_O

As originally written, "out" is assumed to be the unique identifier (and
stripped from the command line) so that "model1" becomes the first mask
and therefore fails... So, insert a name like "d1" right after the
distance keyword.

Good luck.

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