[gmx-users] Error with g_angle: VERSION 3.3.2

[David van der Spoel]

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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se