General_db文件（$ adfhome / atomicdata / uff / general_db）包含用于计算力量和能量的所有参数。格式是：
- DI：非键能[kcal / mol]
- VSP3：SP3扭转屏障[kcal / mol]
- VSP2：SP2扭转屏障[kcal / mol]
Implementation of the Universal Force Field (UFF) in deMonNano -------------------------------------------------------------- As far as possible, UFF molecular mechanics forcefield in deMon follows the published forcefield definition in . In several cases, the definitions and expressions in  are not consistent with the published applications of the forcefield [1,5,6]. In those cases, an attept was made to correct the errors and omissions, using information from . The following changed were made, compared to the published UFF forcefield description (all equation and page numbers refer to ). 1. Sign error in Eq. 2 (equilibrium bond length) was corrected - electronegativity correction must be negative! 2. Equilibrium valence angle for O_3_z was corrected from 146.0 degree to 145.45 degree. 3. Bending periodicity (Eq. 10) for linear coordination was corrected from 1 to 2. 4. Sign errors were corrected in eqs. 13 and and unnumbered equation for the beta parameter (between eqs. 13 and 14). 5. The reference value of the UFF amide force constant, of 105.5 kcal/mol/rad**2 (p. 10028) is wrong. The results are consistent with the force constant of 211.0 kcal/mol/rad**2. 6. Equilibrium torsional angle for a bond between a group-6A atom (oxygen ...) and an sp2 atom (90 degree) is wrong (p. 10028). It should be 0 degree. 7. The conditional for the special-case sp2-sp3 torsion (p. 10029) is wrong, and should be inverted - see . 8. The overall shape of the UFF torsional potential degenerates to a Heavyside function when one of the bond angles becomes linear, leading to failures in geometry optimization and force constant evaluation. The UFF torsional term was augmented with a smooth masking function, to avoid this. See "uff_4centre.f90" for details. 9. UFF inversion potential is not defined in  for group 5A elements (from phosphorus down). Taking the equilibrium inversion coordinate of 87 degree, and the suitable expressions for the cosine weights (see uff_get_inversion_shape in "uff_database.f90") appears to reproduce published UFF structures and energetics. The following atom types have been fully tested, and are believed to reproduce published UFF forcefield results exactly. The examples refer to the $deMon/examples/test.mm directory. Atom type Example Description --------- ------- ----------- Al3 alme3tma Trivalent aluminum As3+3 asf3 Trivalent arsenic B_2 bcl3 Planar (sp2) boron B_3 b2h5nme2 Tetrahedral (sp2) boron, including charge transfer adducts and borohydrates Br bbr3 Univalent bromine C_1 c2h2, co Linear (sp) carbon C_2 acetone Planar tricoordinated (sp2) carbon C_3 c2h6 Tetrahedral (sp3) carbon C_R c4h6 Resonant, variable bond order (sp2) carbon. Cl socl2 Univalent chlorine F_ sof2ncl Univalent fluorine Ge3 geh3ogeh3 Tetrahedral (sp3) germanium H_ h2o Normal, non-bridging hydrogen H_b b2h5nme2 Bridging hydrogen, for use in boranes (NOT SUITABLE FOR H-BONDS!) I_ bi3 Univalent iodine N_1 ch3cn Monocoordinated (sp) nitrogen, triple bond N_2 ch3n2ch3 Dicoordinated (sp2) nitrogen, single-double bond N_3 ch3nh2 Amine (sp3) nitrogen, three single bonds N_3+4 b2h5nme2 Charged amine (sp3) nitrogen, four single bonds (THIS IS NOT A STANDARD UFF TYPE!) N_R c5h5n Resonant planar (sp2) nitrogen, for use in aromatics and amides. For amides, use 1.41 bond order! O_1 co Special "co" type, one triple bond. O_2 acetone One-coordinated (sp2) oxygen, one double bond. O_3 h2o Two-coordinated (sp3) oxygen, two single bonds O_3_z sih3osih3 Special two-coordinated oxygen, for use in Si-O bonds O_R c4h4o Resonant planar (sp2) oxygen, also for use in nitro groups and such. P_3+3 ph3 Pyramidal (sp3) phosphorus, three single bonds P_3+5 p4o7 Tetrahedral hypervalent phosphorus P_3+q bh3ph3 Dative tetrahedral (sp3) phosphorus, watch for the bond order! S_3+2 ch3sch3 Bent two-coordinated sulfur (sp3), two single bonds S_3+4 socl2 Pyramidal three-coordinated hypervalent sulfur S_3+6 so2cl2 Tetrahedral four-coordinated hypervalent sulfur Se3+2 h2se Bent two-coordinated (sp3) selenium Si3 si4o4h8 Tetrahedral silicon Additionally, parameter sets for the following atom types are believed be complete, and may be expected produce results identical to the published UFF data: Li, Na, K_, Rb, Cs (Note that UFF does not specify atomic charges - it is your responsibility to assign those, if charges are needed!) For the remaining atom types, UFF definition  relies on an unpublished set of electronegativities . In deMon, these values were replaced by Pauling electronegativities, scaled to fit published UFF electronegativities. This can be expected to produce small deviations in bond lengths and bond angles, compared to published UFF results.
如果您希望使用其他参数，则应复制常规_db文件，并重命名。此新文件也可以放在$ ADFHOME / ATOMICDATA / UFF之外。要在UFF中使用此新参数文件，请在输入中指定以下关键字：
uff. database /path/to/the/new/file/mygeneral_db End