[gmx-users] countinuation run problem

[David van der Spoel]

> I run the gmxcheck and this is the oputput whe I use the trr file:
> 
> -bash-2.05b$ gmxcheck -f 1scnMD_MV.trr -c 1scn_MD_TPR.tpr -e 1scn_MD_ENER.edr 
> 
>>output
> 

> trn version: GMX_trn_file (single precision)
> Reading frame       0 time    0.000
> # Atoms  110722
> Last frame       2333 time 2333.000
> 
> 
> Item        #frames Timestep (ps)
> Step          2334    1
> Time          2334    1
> Lambda        2334    1
> Coords        2334    1
> Velocities    2334    1
> Forces           0
> Box           2334    1

There you have it, just one frame in the trr file. Is it the right one? 
Check whether you have a backup copy #traj.trr.NNN#,
rename that to test.trr and check that one...

Alternatively you can start with new velocities from the xtc file.


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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