Hi,
I've used CARNAL to produce a RMS matrix that compares each coordinate
set of my data stream (s1) to each coordinate set of my STATIC stream
(ref). I never could get a triangular matrix as you describe in your
AMBER 6 manual (Carnal module: RMS rmsid [FIT] groupid staticid [ATOM]
[RES]; page 303-304)
I get every time just a comparison to the first set within my STATIC
stream, or I can get a comparison to a single defined set (putting just
one file name in the definition for STATIC ref) but not a matrix as
wished and described.
The script I used is here:
FILES_IN
PARM p1 prmtop;
STREAM s1
min10.xyz
min20.xyz
min30.xyz
min40.xyz
min50.xyz
min60.xyz
min70.xyz
min80.xyz
min90.xyz;
STATIC ref
min10.xyz
min20.xyz
min30.xyz
min40.xyz
min50.xyz
min60.xyz
min70.xyz
min80.xyz
min90.xyz;
FILES_OUT
TABLE tbl test.rms;
DECLARE
GROUP grp ( (ATOM NAME CA C N O)
& (RES 1-235) );
RMS fit FIT grp s1 ref;
OUTPUT
TABLE tbl fit;
END
There is probably something wrong with the script! What ? I gave up
after a rather large number of unsuccessful tries to correct the script!
Please HELP !
Margit
(I wanted the RMS values for:
min10.xyz min20.xyz min30.xyz
min40.xyz min50.xyz ....
min10.xyz 0
min20.xyz something 0
min30.xyz something ...
min40.xyz ....
min50.xyz
min60.xyz
min70.xyz
min80.xyz
min90.xyz)
Received on Fri Nov 16 2001 - 11:09:22 PST
