[gmx-users] testing as the holidays come!

[P Yamin]

Hi,

As it'll be obvious I'm a beginner with gromacs and started just today with it.
The code were already installed though no one has already worked with it. I tried to test with the test script gmxtest.pl, of course. I get all tests passed but two of complex ones in dec+water, fe_test. I also got 1 error telling one of the pdb2gmx stuff failed. 

this is what my checkpot.out for dec+water says:
**********************************************************************
comparing energy file reference_d.edr and ener.edr
There are 41 terms in the energy files
There are 5 terms to compare in the energy files
LJ (SR)          step  34:     -0.178265,  step  34:    -0.167542
Files read succesfully
**********************************************************************

and this is what fe_test says:
**********************************************************************
comparing energy file reference_d.edr and ener.edr
There are 57 terms in the energy files
There are 9 terms to compare in the energy files

G96Bond          step   4:       11.7354,  step   4:      74.2103
G96Bond          step   8:         13.11,  step   8:      182.306
G96Angle         step   8:       9.60818,  step   8:      10.3652
G96Bond          step  12:       21.6518,  step  12:      247.592
G96Angle         step  12:       14.0529,  step  12:      17.4662
Improper Dih.    step  12:       5.16314,  step  12:      4.79749
G96Bond          step  16:       28.8964,  step  16:      217.778
G96Angle         step  16:       16.9303,  step  16:      27.0049
Improper Dih.    step  16:       5.69673,  step  16:      5.17273
G96Bond          step  20:        22.329,  step  20:      47.8202
G96Angle         step  20:       17.2602,  step  20:      36.2163
Improper Dih.    step  20:       6.19369,  step  20:        5.784

Files read succesfully
**********************************************************************

regarding pdb2gmx testings, I'm not sure where I should look at.

How can I find out if I should reinstall it or go on experiencing?

regards,
Peyman



       
---------------------------------
Be a better friend, newshound, and know-it-all with Yahoo! Mobile.  Try it now.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071221/edefa50a/attachment.html>