[AMBER] ESURF term error in a one-step sander calculation

From: Yao-Chi Chen <backy2010.chen.gmail.com>
Date: Mon, 14 Feb 2011 18:00:44 -0800

Hi, all:

I run a one-step sander calculation, but the strange thing is: the ESURF
terms of the following results are different though the difference is quite
small. What happened?
Thanks.


backy


==================================================================


NSTEP ENERGY RMS GMAX NAME NUMBER
      1 5.8284E+03 1.5240E+00 6.5671E+01 C 2168

 BOND = 154.7272 ANGLE = 659.3516 DIHED =
4404.9852
 VDWAALS = -3760.5019 EEL = -28285.7013 EGB =
-8889.2859
 1-4 VDW = 1673.0420 1-4 EEL = 20972.1181 RESTRAINT =
0.0000
 ESURF = 18899.6398


  Maximum number of minimization cycles reached.


                    FINAL RESULTS



   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 5.8314E+03 1.5240E+00 6.5671E+01 C 2168

 BOND = 154.7272 ANGLE = 659.3516 DIHED =
4404.9852
 VDWAALS = -3760.5019 EEL = -28285.7013 EGB =
-8889.2859
 1-4 VDW = 1673.0420 1-4 EEL = 20972.1181 RESTRAINT =
0.0000
 ESURF = 18902.6451
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Received on Mon Feb 14 2011 - 18:30:04 PST
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