AMBER Archive (2008)

Subject: AMBER: AMBER minimization problems

From: Lili Peng (lpeng_at_ucsd.edu)
Date: Wed Dec 17 2008 - 01:14:00 CST

Hi AMBER,

I'm having trouble minimizing a 5000 Dalton polyethylene glycol molecule
solvated in a TIP3PBOX 15 water molecules. The output file I get ends after
the 2nd nstep of 500 (shown below). This is after I've vacuumed minimized
my molecule (and then solvated it in water). I've attached my water
minimization file input file. Do anyone know what the problem could be?

Thanks,
Lili

--------------------------------------------------------------------------------
   4. RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST = 64267381
| TOTAL SIZE OF NONBOND LIST = 130524253

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 -2.0703E+06 1.2881E+01 4.6850E+01 O 255159

 BOND = 16.4676 ANGLE = 8.8005 DIHED =
158.2966
 VDWAALS = 255110.9185 EEL = -2325481.7410 HBOND =
0.0000
 1-4 VDW = 105.8433 1-4 EEL = -249.6019 RESTRAINT =
0.0000

   NSTEP ENERGY RMS GMAX NAME NUMBER
    500 -2.6528E+06 9.0587E-01 4.5299E+00 H1 309256

 BOND = 182580.9181 ANGLE = 4.6033 DIHED =
157.3146
 VDWAALS = 382897.9872 EEL = -3218340.8995 HBOND =
0.0000
 1-4 VDW = 103.2430 1-4 EEL = -249.2364 RESTRAINT =
3.5502
 EAMBER = -2652846.0697


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