hi, AMBERers
I am newer for AMBER. Now I face one troble. When I run the
min_gb step of
DNA in AMBER homepage. I use the same PDB file and the same input file,
but I obtained the final result
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -3.3889E+03 6.7845E-01 7.1574E+00 C5 461
BOND = 20.4042 ANGLE = 99.0914 DIHED =
306.2370
VDWAALS = -349.9346 EEL = -1747.6340 EGB =
-1508.3175
1-4 VDW = 147.9942 1-4 EEL = -356.7831 CONSTRAINT =
0.0000
|
| ELAPSED TIME = 168.911 TOTAL TIME = 168.911
the result in AMBER homapage is
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -3.3922E+03 2.0039E-01 7.7540E-01 C2 630
BOND = 19.9472 ANGLE = 98.6237 DIHED =
305.5193
VDWAALS = -352.5809 EEL = -1671.9118 EGB =
-1583.0019
1-4 VDW = 147.6383 1-4 EEL = -356.4459 CONSTRAINT =
0.0000
|
| ELAPSED TIME = 196.809 TOTAL TIME = 196.809
can You tell the reason? Thank you in advance!
With best regards,
DONG
Received on Mon Jan 22 2001 - 10:24:48 PST
