Hi,
Try to use the NOBOX option in your carnal input file.
STREAM s1 md2.crd NOBOX
Cheers
pascal
Yongjun Jiang wrote:
>
> 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
--
***************************************************
Dr. Pascal Bonnet
School of Pharmacy and Pharmaceutical Sciences,
University of Manchester, Oxford Road,
Manchester, M13 9PL, U.K
Tel:(+44) (0)161 275 2431
http://www.man.ac.uk/~mbpsspb3
Received on Mon Dec 02 2002 - 04:50:26 PST
