Bill:
TABLE tab1 pla1; does not work either. There is an error message "TABLE:
wrong type of argument". I am using Amber 7 installed on the tungsten
cluster at NCSA. I would appreciate any other suggestions you might have.
Thanks again.
Ed
On Fri, 15 Apr 2005, Bill Ross wrote:
> > > > I have done a MD simulation and would like to examine the normal vector as
> > > > a function of time for three different atoms in the same residue. I
> > > > am trying to do this using CARNAL. From the manual, and my own attempts,
> > > > I gather that the vector formed by the PLANE command is not a MEAS that
> > > > can be output.
> > >
> > > It would be interesting to see what you tried. I think that if you
> > > list the plane in an OUTPUT TABLE statement the vector should appear
> > > in the table.
> > >
> > The script I used follows. What am I doing wrong? Thanks for the help.
> >
> > # coordinates of spin ring to determine vector
> > FILES_IN
> > PARM p1 xxx.top;
> > STREAM s1 xxx_100ps.crd;
> > FILES_OUT
> > TABLE tab1 vec100.tab;
> > DECLARE
> > PLANE pla1 CC 745 ND 745 CE 745;
> > OUTPUT
> > TABLE tab1 ALL;
> > END
>
> It seems that ALL should have picked up the PLANE, tho MEAS
> would not ("MEAS ... prints all scalar measurements"). Which
> version of amber are you using?
>
> I would try:
>
> OUTPUT
> TABLE tab1 pla1;
>
> Bill
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Received on Fri Apr 15 2005 - 20:53:00 PDT
