AMBER Archive (2002)

Subject: combinig two trajectory files.

From: Yongjun Jiang (yjjiang_at_mail.shcnc.ac.cn)
Date: Mon Dec 02 2002 - 06:18:29 CST

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