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.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Fri Apr 22 2005 - 17:53:00 PDT
