Sergio wrote:
Hi all
I am trying to use g_angle tool to anayze a group of dihedrals but it
gave a error that I don't understand. Could anyone tell me the origin of
this error?
and How I can solve it.
This is the command line I have used: g_angle -f run_1.xtc -s run_1.tpr
-all -n index_dih -ov dih_1 -type dihedral
Here below I have pasted the end of the output....
Group 0 (r_1-128_&_C13_C32_O33_C34) has 512 elements
There is one group in the index
ftp2fn: No filetype .???
-------------------------------------------------------
Program g_angle, VERSION 3.3.2
Source code file: confio.c, line: 1175
Software inconsistency error:
Not supported in get_stx_coordnum
This is a known bug, recently introduced, but fixed again in CVS. You
can edit the source code of src/tools/gmx_angle.c on line 376 (see
below) you have to replace TPX by TPS (as is done already here).
read_ang_dih(ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPS,NFILE,fnm),(mult == 3),
bALL || bCorr || bTrans || opt2bSet("-or",NFILE,fnm),
bRb,bPBC,maxangstat,angstat,
&nframes,&time,isize,index,&trans_frac,&aver_angle,dih);
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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