AMBER Archive (2005)

Subject: AMBER: strange VDWAALS and EEL energies calculated by pbsa

From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Fri Apr 22 2005 - 10:56:41 CDT


Dear all,

I have seen strange behavior in pbsa results.
The VDWAALS energy is always set to 0 and the EEL energy is equal to the
ERF energy.
I did not manage to track the problem into the code. Has anyone ever
noticed this problem ?

Thanks in advance,
Fabien

Here are the input file and the results :

File generated by mm_pbsa.pl. Using PB
 &cntrl
  ntf = 1, ntb = 0,
  igb = 10, dielc = 1.0,
  cut = 99999.0, nsnb = 99999,
  scnb = 2.0, scee = 1.2,
  imin = 1, maxcyc = 0, ntmin = 2,
 &end
 &pb
  epsin = 1.0, epsout = 78.5,
  istrng = 0.15, radiopt = 0,
  sprob = 1.4, space = 0.5,
  maxitn = 500
  npbverb= 1
 &end

                    FINAL RESULTS

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 8.3130E+03 1.8081E+01 1.0436E+02 C 2133

 BOND = 605.6470 ANGLE = 1658.2508 DIHED =
2069.9663
 VDWAALS = 0.0000 EEL = -3355.8325 ERF =
-3355.8325
 1-4 VDW = 777.0003 1-4 EEL = 9849.1122 RESTRAINT =
0.0000

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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