Hi everyone
Recently, I performed RAC analysis to evaluate the simulation. But some
error occur.
Could you give me some suggestions?
Thanks a lot.
the input file:
#RAC RMS average correlation
parm wt_wat.parm7
trajin wt_wat_md_1ms.crd
strip :WAT,Na+,Cl-
rmsavgcorr :3-218.N,CA,C out rmscorr_wt.dat mass reference wt.pdb offset 50
the log messages:
[strip :WAT,Na+,Cl-]
STRIP: Stripping atoms in mask [:WAT,Na+,Cl-]
[rmsavgcorr :3-208.N,CA,C out rmscorr_CH3_wt_2ms.dat mass reference
wt.pdb offset 50]
*Error: Reference index 0 not found.*
Warning: No reference specified; using first running-averaged frame for
Warning: each window as reference.
RMSAVGCORR: COORDS set [_DEFAULTCRD_], mask [:3-208.N,CA,C]
(mass-weighted)
Reference will be first running-averaged frame each window.
Window size offset 50
Output to rmscorr_CH3_wt_2ms.dat
--
Lei Zhao, Ph.D.
International Joint Cancer Institute of the Second Military Medical
University
National Engineering Research Center for Antibody Medicine
New Library Building 11th floor,800 Xiang Yin Road
Shanghai 200433
P.R.China
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 28 2017 - 07:00:02 PDT
