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
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