Hi,
Following my previous question, why are some of the coefficients 0 ?
If every atom has an epsilon and sigma associated with it and if we
follow the Lorentz/Berthelot mixing rules, why would the combined
epsilon and sigma of any two atoms be 0?
Pavan
Here is the relevant part from the prmtop file.
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
5.81803229E+05 0.00000000E+00 0.00000000E+00 7.91544157E+05 0.00000000E+00
1.04308023E+06 4.66922514E+04 0.00000000E+00 6.78771368E+04 3.25969625E+03
7.44975864E+05 0.00000000E+00 9.95480466E+05 6.20665997E+04 9.44293233E+05
1.40467023E+03 0.00000000E+00 2.56678134E+03 5.94667300E+01 2.12601181E+03
1.39982777E-01 1.45985502E+04 0.00000000E+00 2.27401052E+04 8.79040886E+02
2.01791425E+04 9.14716912E+00 2.01823541E+02 6.82786631E+04 0.00000000E+00
9.71708117E+04 4.98586848E+03 8.96776989E+04 1.07193646E+02 1.41077189E+03
7.51607703E+03 7.01803794E+05 0.00000000E+00 9.24822270E+05 6.01816484E+04
8.82619071E+05 2.27577561E+03 2.01619733E+04 8.61541883E+04 8.19971662E+05
4.71003287E+05 0.00000000E+00 6.47841731E+05 3.69471530E+04 6.06829342E+05
1.02595236E+03 1.12780457E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05
6.00750218E+04 0.00000000E+00 8.59947003E+04 4.33325458E+03 7.91627154E+04
8.90987508E+01 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04
5.71629601E+03 1.61587928E+06 0.00000000E+00 2.09861767E+06 1.42791446E+05
2.01562190E+06 5.97860700E+03 4.93469320E+04 2.02461849E+05 1.86068943E+06
1.32911052E+06 1.79647996E+05 4.19430400E+06 4.09427581E+04 0.00000000E+00
5.98885646E+04 2.82099197E+03 5.46147253E+04 4.90239937E+01 7.50063100E+02
4.33325458E+03 5.30987710E+04 3.23283631E+04 3.76169105E+03 1.26338489E+05
2.43828624E+03 4.96707306E+04 0.00000000E+00 7.18621074E+04 3.50301067E+03
6.58473870E+04 6.63368273E+01 9.55000044E+02 5.34045360E+03 6.37148278E+04
3.93690817E+04 4.64559155E+03 1.50848032E+05 3.03448006E+03 3.76169105E+03
4.25926634E+06 0.00000000E+00 5.18582370E+06 4.29482520E+05 5.12352597E+06
2.77722031E+04 1.69812017E+05 5.83905316E+05 4.59788720E+06 3.58116470E+06
5.24119086E+05 1.00614432E+07 3.84653799E+05 4.49451656E+05 2.11214333E+07
5.82511344E+05 0.00000000E+00 7.85890042E+05 4.75728872E+04 7.42364908E+05
1.52094041E+03 1.51483906E+04 6.91773368E+04 6.96790708E+05 4.72934643E+05
6.09592309E+04 1.59822324E+06 4.17832254E+04 5.05435913E+04 4.14211473E+06
5.81935564E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
=============---------------------------=============================
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
6.99746810E+02 0.00000000E+00 0.00000000E+00 6.93079947E+02 0.00000000E+00
6.75612247E+02 1.03606917E+02 0.00000000E+00 1.06076943E+02 1.43076527E+01
7.50714425E+02 0.00000000E+00 7.36907417E+02 1.13252061E+02 8.01323529E+02
1.79702257E+01 0.00000000E+00 2.06278363E+01 1.93248820E+00 2.09604198E+01
9.37598976E-02 5.79323581E+01 0.00000000E+00 6.13981767E+01 7.42992380E+00
6.45756063E+01 7.57919667E-01 3.56012899E+00 1.25287818E+02 0.00000000E+00
1.26919150E+02 1.76949863E+01 1.36131731E+02 2.59456373E+00 9.41257003E+00
2.17257828E+01 6.14502845E+02 0.00000000E+00 5.99015525E+02 9.40505980E+01
6.53361429E+02 1.82891803E+01 5.44372326E+01 1.12529845E+02 5.31102864E+02
6.29300710E+02 0.00000000E+00 6.26720080E+02 9.21192136E+01 6.77220874E+02
1.53505284E+01 5.08951803E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02
1.16187983E+02 0.00000000E+00 1.18043746E+02 1.63092814E+01 1.26451907E+02
2.33864085E+00 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02
1.85196588E+01 1.21753341E+03 0.00000000E+00 1.17824605E+03 1.89165096E+02
1.28923404E+03 3.87070358E+01 1.11203892E+02 2.25248294E+02 1.04466382E+03
1.10369829E+03 2.09772716E+02 2.04800000E+03 9.59185913E+01 0.00000000E+00
9.85097219E+01 1.31591746E+01 1.05031585E+02 1.73473071E+00 6.78541827E+00
1.63092814E+01 8.73413012E+01 8.51921330E+01 1.50233639E+01 1.75916126E+02
1.20953369E+01 1.05648788E+02 0.00000000E+00 1.07908863E+02 1.46638650E+01
1.15327881E+02 2.01792524E+00 7.65648470E+00 1.81057616E+01 9.56748258E+01
9.40124296E+01 1.66953734E+01 1.92224012E+02 1.34932874E+01 1.50233639E+01
1.57202276E+03 0.00000000E+00 1.47296762E+03 2.60902148E+02 1.63465722E+03
6.63452866E+01 1.64054867E+02 3.04211847E+02 1.30597170E+03 1.44077766E+03
2.84949434E+02 2.52258111E+03 2.44111266E+02 2.63872604E+02 2.90664297E+03
6.45512297E+02 0.00000000E+00 6.36687196E+02 9.64152120E+01 6.90894667E+02
1.72393904E+01 5.44062826E+01 1.16264660E+02 5.64503554E+02 5.81361517E+02
1.07902982E+02 1.11633519E+03 8.93335697E+01 9.82532117E+01 1.42922944E+03
5.94825035E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
Pavan
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Received on Wed Aug 31 2005 - 18:53:01 PDT
