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AMBER Archive (2006)Subject: AMBER: zero entry in LENNARD_JONES_ACOEF of prmtop files
From: Jing Huang (jing_at_verachem.com)
Hi,
I am working on some prmtop files of small druglike-molecules. The prmtop
Regards,
Jing
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
5.81803229E+05 0.00000000E+00 0.00000000E+00 7.91544157E+05
1.04308023E+06 4.66922514E+04 0.00000000E+00 6.78771368E+04
6.82786631E+04 0.00000000E+00 9.71708117E+04 4.98586848E+03
7.44975864E+05 0.00000000E+00 9.95480466E+05 6.20665997E+04
9.44293233E+05 7.01803794E+05 0.00000000E+00 9.24822270E+05
8.61541883E+04 8.82619071E+05 8.19971662E+05 4.71003287E+05
6.47841731E+05 3.69471530E+04 5.44261042E+04 6.06829342E+05
3.79876399E+05 6.00750218E+04 0.00000000E+00 8.59947003E+04
6.55825601E+03 7.91627154E+04 7.62451550E+04 4.77908183E+04
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
6.99746810E+02 0.00000000E+00 0.00000000E+00 6.93079947E+02
6.75612247E+02 1.03606917E+02 0.00000000E+00 1.06076943E+02
1.25287818E+02 0.00000000E+00 1.26919150E+02 1.76949863E+01
7.50714425E+02 0.00000000E+00 7.36907417E+02 1.13252061E+02
8.01323529E+02 6.14502845E+02 0.00000000E+00 5.99015525E+02
1.12529845E+02 6.53361429E+02 5.31102864E+02 6.29300710E+02
6.26720080E+02 9.21192136E+01 1.11805549E+02 6.77220874E+02
5.64885984E+02 1.16187983E+02 0.00000000E+00 1.18043746E+02
2.00642027E+01 1.26451907E+02 1.04660679E+02 1.03580945E+02
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 37
3 5 8 12 17 23 30 38 4
6 9 13 18 24 31 39 7 8
10 14 19 25 32 40 11 12 13
15 20 26 33 41 16 17 18 19
21 27 34 42 22 23 24 25 26
28 35 43 29 30 31 32 33 34
36 44 37 38 39 40 41 42 43
45
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
oh ho c3 h1 h1 c3 hc hc c3 hc hc c3 hc hc c3 h1 h1 n c
n c3 cx cx cx hc hc hc hc hc h1 h1 c3 c3 ca ca ca ca ca
ha ha ha ha ha hc hc h1 c3 oh ho h1 c3 oh ho h1 c3 h1 c3
hc ca ca ha ca ha ca ha ca ha ca ha
- All opinions expressed in this message are not necessarily those of
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