Following the script below:
parm 4fqt_solv.prmtop
trajin prod_0-100ns.nc
reference 4fqt_solv.inpcrd
reference prod_0-100ns.nc [last]
list ref
REFERENCE COORDS:
The following 2 frames have been defined:
0: 4fqt_solv.inpcrd frame 1
1: [last] frame 1
Active reference frame for masks is 0
rms Xray :10-125&!.H= reference out rmsd.agr
> rms Xray :10-125&!.H= reference out rmsd.agr
RMSD: (:10-125&!.H*), reference is reference frame 4fqt_solv.inpcrd (:10-125&!.H*), with fitting.
rms ToLast :10-125&!.H= ref [last] rmsd.agr
> rms ToLast :10-125&!.H= ref [last] rmsd.agr
RMSD: (:10-125&!.H*), reference is reference frame prod_0-100ns.nc (:10-125&!.H*), with fitting.
Warning: [rms] Not all arguments handled: [ rmsd.agr ]
run
xmgrace rmsd.agr
DATASETS:
2 data sets:
Xray "Xray" (double), size is 10000
ToLast "ToLast" (double), size is 10000
DATAFILE OUTPUT:
rmsd.agr: Xray
rmsd.agr: Writing 10000 frames.
No output is produced for the 2nd dataset [ToLast]
My question is what is the missing argument in defining the 2nd reference structure?
Thanks in advance for your suggestions
George
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Received on Sat Feb 21 2015 - 13:30:02 PST
