[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
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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)
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