AMBER Archive (2007)

Subject: AMBER: high energy with mm_gbsa igb=5

From: AYTUG TUNCEL (ATUNCEL_at_ku.edu.tr)
Date: Thu May 17 2007 - 04:53:07 CDT

Dear all,

Below are the results from the tutorial files of mm_pbsa I have obtained (Amber8). I have not changed anything, everything is default but I could not figure out the enormus energy difference between the IGB=2 and IGB=5. Should I play with some parameters (e.g. use different prmtop) ?

Results of IGB=2

# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -1287.43 18.06
VDW -61.29 1.40
INT 0.00 0.00
GAS -1348.73 18.01
GBSUR -9.61 0.14
GB 1292.85 14.72
GBSOL 1283.24 14.86
GBELE 5.41 3.52
GBTOT -65.49 3.80

Results of IGB=5

# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -1287.43 18.06
VDW -61.29 1.40
INT 0.00 0.00
GAS -1348.73 18.01
GBSUR -9.61 0.14
GB 3527.93 52.03
GBSOL 3518.33 52.16
GBELE 2240.50 41.33
GBTOT 2169.60 41.60

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