Hi,
I run anal program and my input is:
NTX = 1 NTXO = 0 NRC = 0
NRCX = 0 NGRPX = 3 KFORM = 1
NTB = 0 BOXX = 0.000 BOXY = 0.000
BOXZ = 0.000 BETA = 0.000
NTF = 1 NTID = 0 NTN = 1
NTNB = 0 NSNB = 50 IDIEL = 0
RCUT = 15.00 SCNB = 2.00
SCEE = 1.20 DIELC = 1.00
IMAX EBMAX EANMAX EDIHMAX ENB14MAX
1 20.00 20.00 20.00 200.00
EEL14MAX ENBMAX EELMAX EHBMAX ECONSMAX
50.00 1000.00 200.00 200.00 0.00
The part of the results is the following:
ENERGY CONTRIBUTION BY GROUPS
GROUP BOND ANGLE DIHEDRAL VDW14 EEL14 VDWNB
EELNB HBOND CONSTRAINT TOTAL
1 4.61 19.17 8.30 35.98 -83.76 -40.79
30.42 0.00 0.00 -26.061
2 1.45 10.87 26.59 7.62 -57.31 -10.26
-33.13 0.00 0.00 -54.177
3 1113.63 0.00 0.00 0.00 0.00 2922.32
-20799.87 0.00 0.00 -16763.915
TOTAL 1084.57 15.79 -41.63 21.42 -154.68 -17910.70
-20790.88 -8.00 6.56 -16869.158
BOND + ANGLE + DIHED INTERACTION ENERGY MATRIX
1 2 3
1 32.076 0.000 0.000
2 0.000 38.905 0.000
3 0.000 0.000 1113.633
INDIVIDUAL GROUPS INTERACTION
GROUP INTRA INTER TOTAL
1 32.08 0.00 32.08
2 38.91 0.00 38.91
3 1113.63 0.00 1113.63
TOTAL 1184.61 0.00 1184.61
VDW (N-B + 1-4) INTERACTION ENERGY MATRIX
1 2 3
1 -20790.876 -8.000 -16869.158
2 -8.000 6.560 -10.394
3 -16869.158 -10.394 2940.020
INDIVIDUAL GROUPS INTERACTION
GROUP INTRA INTER TOTAL
1 -20790.88 -16877.16 -37668.03
2 6.56 -18.39 -11.84
3 2940.02 -16879.55 -13939.53
TOTAL -17844.30 -16887.55 -34731.85
ELECTROSTATIC (N-B + 1-4) INTERACTION ENERGY MATRIX
1 2 3
1 1084.572 15.788 21.422
2 15.788 -41.631 -154.677
3 21.422 -154.677 -17910.699
INDIVIDUAL GROUPS INTERACTION
GROUP INTRA INTER TOTAL
1 1084.57 37.21 1121.78
2 -41.63 -138.89 -180.52
3 -17910.70 -133.26 -18043.95
TOTAL -16867.76 -117.47 -16985.23
I found the answer that the "energy contributions by groups" lists the INTRA +
(1/2) INTER as belonging to the group. But I don't get good results
for VdW and EEL interaction energy matrices . Where did I get wrong?
Thank you!
Marina
--
Marina Grabar
Institute Rudjer Boskovic
Bijenicka 54
HR-10000, Zagreb
CROATIA
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Received on Wed May 21 2008 - 06:07:23 PDT
