Dear Amber users,
I run MMPBSA calculations for a protein-peptide complex for 100 sps. The MD simulations were carried out for 10ns, complex was stable...
below I pasted the results that I received from mmpbsa run, what I dont understand is this huge STD value ... ? why is that? where does it come from?
I have also checked the single sps and rerun MMPBSA, however I have not seen such as big deviation.
How should I understand PBTOT= -129.74 with STD=75.51?
# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -322.09 138.62
VDW -86.14 39.01
INT 0.00 71.77
GAS -408.23 152.07
PBSUR -80.64 9.24
PBCAL 359.13 122.81
PBSOL 278.49 119.83
PBELE 37.04 50.97
PBTOT -129.74 75.51
GBSUR -13.50 1.53
GB 447.06 132.54
GBSOL 433.56 132.07
GBELE 124.97 86.27
GBTOT 25.33 109.88
Thank you in advance for any comments,
best regards
Urszula
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 14 2012 - 01:30:02 PST
