[gmx-users] mail About LJ obtained by g_energy

vidhya sankar scvsankar_agr at yahoo.com
Wed Apr 22 10:13:09 CEST 2015


Dear Justin  Thank you for your previous reply
                               When i run the g_energy tool to find out  LJ-SR nad Lj-SR between  CYCLIPEPTIDE1  anf CNT it shows the negative value  -311.9    and   -2.45122     wha is the meaning of  this Negative Value?If LJ-SR > LJ-LR then 
will it  reperesent  dominance of Vaderwall's replusive force ?
Could you please clarrify this little bit?

 Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
LJ-SR:CYCLIPEPTIDE1-CNT      -311.9        1.5    18.6465   -5.28722  (kJ/mol)
LJ-LR:CYCLIPEPTIDE1-CNT    -2.45122      0.019   0.265088  0.0560281  (kJ/mol)
LJ-SR:CYCLIPEPTIDE2-CNT    -312.105          3    19.4763   -5.26101  (kJ/mol)
LJ-LR:CYCLIPEPTIDE2-CNT    -2.69093     0.0077  0.0788448  -0.045267  (kJ/mol)
LJ-SR:CYCLIPEPTIDE3-CNT    -322.101       0.98    18.1122    7.01285  (kJ/mol)
LJ-LR:CYCLIPEPTIDE3-CNT    -2.41642      0.023   0.236337  0.0742594  (kJ/mol)



More information about the gromacs.org_gmx-users mailing list