Dear all,
I have two trajectory files of molecular dynamics calculation. and I want to analyse them
together. Ptraj is used, ptraj script as following:
ptrajin md0.crd
ptrajin md1.crd
ptrajout md2.crd nobox
md2.crd was gotten. But I used carnal to measure RMSD, the error message was shown:
md2.crd : too many mumbers on box line for mdcrd format - bad coord file or carnal bug.
my input file of carnal.in :
FILES_IN
PARM p1 md.top ;
STREAM s1 md2.crd ;
FILES_OUT
TABLE tab1 md_rms ;
DECLARE
GROUP gALL (RES 1-137);
RMS r1 FIT gALL s1;
OUTPUT
TABLE tab1 r1;
END
How could I do? Thank you in advance.
Yongjun Jiang
yjjiang_at_mail.shcnc.ac.cn
2002-12-02
Received on Mon Dec 02 2002 - 04:18:29 PST
