UniversalForceField.f90 File Reference

Data Types
type	universalforcefield::vanderwaalsparameters
type	universalforcefield::lennardjonesparameters

Modules
module	universalforcefield

Functions/Subroutines
type(lennardjonesparameters) function, pointer	universalforcefield::lennard_jones_parameters_from_polymorphic (x)
type(vanderwaalsparameters) function, pointer	universalforcefield::van_der_waals_parameters_from_polymorphic (x)

Variables
type(vanderwaalsparameters), dimension(1:100), target, save	universalforcefield::atomicvanderwaalsparameters = [ VanDerWaalsParameters( 0.04400, 2.88600) , VanDerWaalsParameters( 0.05600, 2.36200) , VanDerWaalsParameters( 0.02500, 2.45100) , VanDerWaalsParameters( 0.08500, 2.74500) , VanDerWaalsParameters( 0.18000, 4.08300) , VanDerWaalsParameters( 0.10500, 3.85100) , VanDerWaalsParameters( 0.06900, 3.66000) , VanDerWaalsParameters( 0.06000, 3.50000) , VanDerWaalsParameters( 0.05000, 3.36400) , VanDerWaalsParameters( 0.04200, 3.24300) , VanDerWaalsParameters( 0.03000, 2.98300) , VanDerWaalsParameters( 0.11100, 3.02100) , VanDerWaalsParameters( 0.50500, 4.49900) , VanDerWaalsParameters( 0.40200, 4.29500) , VanDerWaalsParameters( 0.30500, 4.14700) , VanDerWaalsParameters( 0.27400, 4.03500) , VanDerWaalsParameters( 0.22700, 3.94700) , VanDerWaalsParameters( 0.18500, 3.86800) , VanDerWaalsParameters( 0.03500, 3.81200) , VanDerWaalsParameters( 0.23800, 3.39900) , VanDerWaalsParameters( 0.01900, 3.29500) , VanDerWaalsParameters( 0.01700, 3.17500) , VanDerWaalsParameters( 0.01600, 3.14400) , VanDerWaalsParameters( 0.01500, 3.02300) , VanDerWaalsParameters( 0.01300, 2.96100) , VanDerWaalsParameters( 0.01300, 2.91200) , VanDerWaalsParameters( 0.01400, 2.87200) , VanDerWaalsParameters( 0.01500, 2.83400) , VanDerWaalsParameters( 0.00500, 3.49500) , VanDerWaalsParameters( 0.12400, 2.76300) , VanDerWaalsParameters( 0.41500, 4.38300) , VanDerWaalsParameters( 0.37900, 4.28000) , VanDerWaalsParameters( 0.30900, 4.23000) , VanDerWaalsParameters( 0.29100, 4.20500) , VanDerWaalsParameters( 0.25100, 4.18900) , VanDerWaalsParameters( 0.22000, 4.14100) , VanDerWaalsParameters( 0.04000, 4.11400) , VanDerWaalsParameters( 0.23500, 3.64100) , VanDerWaalsParameters( 0.07200, 3.34500) , VanDerWaalsParameters( 0.06900, 3.12400) , VanDerWaalsParameters( 0.05900, 3.16500) , VanDerWaalsParameters( 0.05600, 3.05200) , VanDerWaalsParameters( 0.04800, 2.99800) , VanDerWaalsParameters( 0.05600, 2.96300) , VanDerWaalsParameters( 0.05300, 2.92900) , VanDerWaalsParameters( 0.04800, 2.89900) , VanDerWaalsParameters( 0.03600, 3.14800) , VanDerWaalsParameters( 0.22800, 2.84800) , VanDerWaalsParameters( 0.55900, 4.46300) , VanDerWaalsParameters( 0.56700, 4.39200) , VanDerWaalsParameters( 0.44900, 4.42000) , VanDerWaalsParameters( 0.39800, 4.47000) , VanDerWaalsParameters( 0.33900, 4.50000) , VanDerWaalsParameters( 0.33200, 4.40400) , VanDerWaalsParameters( 0.04500, 4.51700) , VanDerWaalsParameters( 0.36400, 3.70300) , VanDerWaalsParameters( 0.01700, 3.52200) , VanDerWaalsParameters( 0.01300, 3.55600) , VanDerWaalsParameters( 0.01000, 3.60600) , VanDerWaalsParameters( 0.01000, 3.57500) , VanDerWaalsParameters( 0.00900, 3.54700) , VanDerWaalsParameters( 0.00800, 3.52000) , VanDerWaalsParameters( 0.00800, 3.49300) , VanDerWaalsParameters( 0.00900, 3.36800) , VanDerWaalsParameters( 0.00700, 3.45100) , VanDerWaalsParameters( 0.00700, 3.42800) , VanDerWaalsParameters( 0.00700, 3.40900) , VanDerWaalsParameters( 0.00700, 3.39100) , VanDerWaalsParameters( 0.00600, 3.37400) , VanDerWaalsParameters( 0.22800, 3.35500) , VanDerWaalsParameters( 0.04100, 3.64000) , VanDerWaalsParameters( 0.07200, 3.14100) , VanDerWaalsParameters( 0.08100, 3.17000) , VanDerWaalsParameters( 0.06700, 3.06900) , VanDerWaalsParameters( 0.06600, 2.95400) , VanDerWaalsParameters( 0.03700, 3.12000) , VanDerWaalsParameters( 0.07300, 2.84000) , VanDerWaalsParameters( 0.08000, 2.75400) , VanDerWaalsParameters( 0.03900, 3.29300) , VanDerWaalsParameters( 0.38500, 2.70500) , VanDerWaalsParameters( 0.68000, 4.34700) , VanDerWaalsParameters( 0.66300, 4.29700) , VanDerWaalsParameters( 0.51800, 4.37000) , VanDerWaalsParameters( 0.32500, 4.70900) , VanDerWaalsParameters( 0.28400, 4.75000) , VanDerWaalsParameters( 0.24800, 4.76500) , VanDerWaalsParameters( 0.05000, 4.90000) , VanDerWaalsParameters( 0.40400, 3.67700) , VanDerWaalsParameters( 0.03300, 3.47800) , VanDerWaalsParameters( 0.02600, 3.39600) , VanDerWaalsParameters( 0.02200, 3.42400) , VanDerWaalsParameters( 0.02200, 3.39500) , VanDerWaalsParameters( 0.01900, 3.42400) , VanDerWaalsParameters( 0.01600, 3.42400) , VanDerWaalsParameters( 0.01400, 3.38100) , VanDerWaalsParameters( 0.01300, 3.32600) , VanDerWaalsParameters( 0.01300, 3.33900) , VanDerWaalsParameters( 0.01300, 3.31300) , VanDerWaalsParameters( 0.01200, 3.29900) , VanDerWaalsParameters( 0.01200, 3.28600) ]
type(lennardjonesparameters), dimension(1:100), target, save	universalforcefield::atomiclennardjonesparameters = [ LennardJonesParameters( 50.84644, 14689.54883) , LennardJonesParameters( 19.44901, 1688.67786) , LennardJonesParameters( 10.84001, 1175.05896) , LennardJonesParameters( 72.72821, 15557.03613) , LennardJonesParameters( 1667.93420, 3863895.00000) , LennardJonesParameters( 684.95251, 1117047.50000) , LennardJonesParameters( 331.71539, 398677.96875) , LennardJonesParameters( 220.59187, 202753.21875) , LennardJonesParameters( 144.92256, 105012.74219) , LennardJonesParameters( 97.71494, 56834.57812) , LennardJonesParameters( 42.27376, 14892.25488) , LennardJonesParameters( 168.75522, 64140.36719) , LennardJonesParameters( 8375.62695, 34728284.00000) , LennardJonesParameters( 5047.02051, 15841055.00000) , LennardJonesParameters( 3102.65820, 7890563.50000) , LennardJonesParameters( 2365.05737, 5103555.50000) , LennardJonesParameters( 1716.55859, 3245124.75000) , LennardJonesParameters( 1239.14038, 2074958.00000) , LennardJonesParameters( 214.79068, 329535.96875) , LennardJonesParameters( 734.03015, 565966.62500) , LennardJonesParameters( 48.63133, 31118.50391) , LennardJonesParameters( 34.82902, 17839.12695) , LennardJonesParameters( 30.90617, 14924.86816) , LennardJonesParameters( 22.89550, 8736.73242) , LennardJonesParameters( 17.52281, 5904.78564) , LennardJonesParameters( 15.85337, 4833.25537) , LennardJonesParameters( 15.71320, 4409.01074) , LennardJonesParameters( 15.54248, 4026.14722) , LennardJonesParameters( 18.22565, 16608.71289) , LennardJonesParameters( 110.34103, 24546.65820) , LennardJonesParameters( 5884.46289, 20859580.00000) , LennardJonesParameters( 4659.42090, 14320714.00000) , LennardJonesParameters( 3540.22314, 10140113.00000) , LennardJonesParameters( 3217.50293, 8893750.00000) , LennardJonesParameters( 2712.47632, 7328214.50000) , LennardJonesParameters( 2218.62500, 5593519.50000) , LennardJonesParameters( 387.86053, 940223.75000) , LennardJonesParameters( 1095.01965, 1275604.37500) , LennardJonesParameters( 201.71548, 141281.71875) , LennardJonesParameters( 128.27597, 59618.56250) , LennardJonesParameters( 118.61080, 59612.37891) , LennardJonesParameters( 90.51598, 36576.52734) , LennardJonesParameters( 69.70451, 25305.82812) , LennardJonesParameters( 75.78931, 25642.94922) , LennardJonesParameters( 66.93018, 21130.41992) , LennardJonesParameters( 56.98498, 16912.95898) , LennardJonesParameters( 70.07140, 34097.23828) , LennardJonesParameters( 243.33511, 64925.41406) , LennardJonesParameters( 8834.92773, 34908744.00000) , LennardJonesParameters( 8139.30127, 29209976.00000) , LennardJonesParameters( 6695.91650, 24963974.00000) , LennardJonesParameters( 6349.77100, 25326376.00000) , LennardJonesParameters( 5629.95264, 23374904.00000) , LennardJonesParameters( 4844.53174, 17672808.00000) , LennardJonesParameters( 764.43964, 3246488.50000) , LennardJonesParameters( 1876.95422, 2419613.50000) , LennardJonesParameters( 64.89558, 61932.87891) , LennardJonesParameters( 52.57071, 53147.68750) , LennardJonesParameters( 43.97282, 48340.21484) , LennardJonesParameters( 41.75286, 43582.54297) , LennardJonesParameters( 35.84591, 35692.47266) , LennardJonesParameters( 30.43519, 28946.89453) , LennardJonesParameters( 29.06107, 26392.04688) , LennardJonesParameters( 26.27272, 19173.76953) , LennardJonesParameters( 23.64818, 19972.73242) , LennardJonesParameters( 22.71815, 18432.64844) , LennardJonesParameters( 21.97303, 17243.36133) , LennardJonesParameters( 21.28604, 16181.97949) , LennardJonesParameters( 17.70320, 13058.47168) , LennardJonesParameters( 650.30939, 463708.65625) , LennardJonesParameters( 190.73140, 221819.92188) , LennardJonesParameters( 138.28342, 66396.88281) , LennardJonesParameters( 164.38820, 83405.80469) , LennardJonesParameters( 111.96599, 46777.54688) , LennardJonesParameters( 87.70753, 29138.67773) , LennardJonesParameters( 68.25888, 31481.58594) , LennardJonesParameters( 76.60600, 20097.53320) , LennardJonesParameters( 69.80773, 15228.49805) , LennardJonesParameters( 99.45920, 63411.10547) , LennardJonesParameters( 301.64371, 59083.72266) , LennardJonesParameters( 9176.49512, 30958848.00000) , LennardJonesParameters( 8347.09961, 26272274.00000) , LennardJonesParameters( 7215.19873, 25125046.00000) , LennardJonesParameters( 7087.37842, 38639180.00000) , LennardJonesParameters( 6523.94043, 37466372.00000) , LennardJonesParameters( 5805.75879, 33978664.00000) , LennardJonesParameters( 1384.12878, 9579062.00000) , LennardJonesParameters( 1996.97742, 2467771.50000) , LennardJonesParameters( 116.82111, 103387.65625) , LennardJonesParameters( 79.76445, 61176.60547) , LennardJonesParameters( 70.90146, 57125.19531) , LennardJonesParameters( 67.37385, 51582.22266) , LennardJonesParameters( 61.23308, 49335.39453) , LennardJonesParameters( 51.56470, 41545.59766) , LennardJonesParameters( 41.82433, 31237.05273) , LennardJonesParameters( 35.19709, 23823.75781) , LennardJonesParameters( 36.03063, 24965.50586) , LennardJonesParameters( 34.37969, 22730.06055) , LennardJonesParameters( 30.93892, 19942.01367) , LennardJonesParameters( 30.21458, 19019.18945) ]