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Hello,
I try to measure the distance between the two atoms. One is ND2 at
residue 84. The other is O at residue 197. I use the command which you
correct for me in my ptraj.in file. But still have some problem. This is
what I got:
---------
PTRAJ: distance out model1-3-md1-dist1.dist time 0.1 :84.ND2 :197.O
WARNING: Error in mask string, no "." or ":" present (model1-3-md1-dist1.dist)
Mask [:84.ND2] represents 1 atoms
Segmentation fault (core dumped)
-------
Please help.
Bo
> ==============Original message text===============
> On Mon, 27 Sep 2004 20:48:11 GMT "Thomas E. Cheatham, III" wrote:
>
>
> > trajin model1-3-md1.crd
> > distance first out model1-3-md1-dist1.dist 84.ND2 197.O time 0.1
> > strip :WAT
> > go
>
> This is not a proper atom selection, I assume you want residue 84?
>
> distance out model1-3-md1-dist1.dist time 0.1 :84.ND2 :197.O
>
> The command summary should print out a summary stating what atoms were
> picked. If it does not, increase the verbosity level (prnlev 3).
>
>
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Received on Tue Sep 28 2004 - 02:53:00 PDT
