关于RESP模块等价电荷的设置

wuzhiyi

我想要在RESP拟合的时候使用等价电荷设置相同的化学集团有相同的带电量。
于是设置eqvcons.txt文件
5,11
47,49
6,12
13,7
1,14
2,15
16,3
20,21
43,44
26,27

同时我也需要总电荷一定于是设置chgcons.txt文件
1-21,23-26,28-39,42-43,46-47 -1.0

但最后并没有使得原子5和11的带电相同。
输入文件
7 // Population analysis and atomic charges
18 // Restrained ElectroStatic Potential (RESP) atomic charge
5 // Set equivalence constraint in fitting, current: H in CH2 and CH3
1 // Load equivalence constraint setting from external plain text file
eqvcons.txt
6 // Set charge constraint in fitting, current: No constraint
1 // Load charge constraint setting from external plain text file
chgcons.txt
1 // Start standard two-stage RESP fitting calculation
y

输出：
             ------------ Calculation of RESP charges ------------
-1 Load list of conformer and weights from external file
0 Return
1 Start standard two-stage RESP fitting calculation
2 Start one-stage ESP fitting calculation with constraints
3 Set method and parameters for distributing fitting points, current: MK
4 Set hyperbolic penalty parameters
5 Set equivalence constraint in fitting, current: Customized
6 Set charge constraint in fitting, current: Customized
7 Set the way of determining connectivity, current: Guess from bond length
8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No
10 Choose the atomic radii used in fitting, current: Automatic
11 Choose ESP type, current: Nuclear + Electronic
1
Atomic radii used:
Element:H      vdW radius (Angstrom): 1.200
Element:C      vdW radius (Angstrom): 1.500
Element:O      vdW radius (Angstrom): 1.400
Element:P      vdW radius (Angstrom): 1.800
Number of MK fitting points used:     23643
Calculating ESP at fitting points, please wait...
Since the input file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been properly defined, now Multiwfn directly invokes cubegen to calculate electrostatic potential
Running: /users/grte2001/src/g16/g16/cubegen    4 potential=SCF "PI_000001.fch" ESPresult.cub -5 h < cubegenpt.txt > nouseout
Calculation of ESP took up wall clock time        11s

Loading charge constraint setting from chgcons.txt
Charge constraint   1:  41 atoms, charge:   -1.000000
Loading equivalence constraint setting from eqvcons.txt
Atom equivalence constraint imposed in this fitting stage:
Constraint   1:    5(C )   11(C )
Constraint   2:   47(H )   49(H )
Constraint   3:    6(O )   12(O )
Constraint   4:   13(H )    7(H )
Constraint   5:    1(C )   14(C )
Constraint   6:    2(O )   15(O )
Constraint   7:   16(H )    3(H )
Constraint   8:   20(O )   21(O )
Constraint   9:   43(H )   44(H )
Constraint  10:   26(H )   27(H )

**** Stage 1: RESP fitting under weak hyperbolic penalty
Convergence criterion: 0.00000100
Hyperbolic restraint strength (a): 0.000500    Tightness (b): 0.100000
Iter:   1   Maximum charge variation:    1.2532064599
Iter:   2   Maximum charge variation:    0.1142233994
Iter:   3   Maximum charge variation:    0.0063544907
Iter:   4   Maximum charge variation:    0.0006195235
Iter:   5   Maximum charge variation:    0.0000571039
Iter:   6   Maximum charge variation:    0.0000052012
Iter:   7   Maximum charge variation:    0.0000004721
Successfully converged!

**** Stage 2: RESP fitting under strong hyperbolic penalty
Atom equivalence constraint imposed in this fitting stage:
Constraint   1:   43(H )   44(H )
Constraint   2:   26(H )   27(H )
Constraint   3:   32(H )   33(H )   34(H )
Constraint   4:   40(H )   41(H )   42(H )
Fitting objects: sp3 carbons, methyl carbons and hydrogens attached to them
Indices of these atoms:
    1C     4H     5C    49H     8C    48H    11C    47H    14C    46H
   17C    45H    23C    43H    44H    24C    35H    25C    26H    27H
   31C    32H    33H    34H    39C    40H    41H    42H
Convergence criterion: 0.00000100
Hyperbolic restraint strength (a): 0.001000    Tightness (b): 0.100000
Iter:   1   Maximum charge variation:    1.3693103723
Iter:   2   Maximum charge variation:    0.0143308228
Iter:   3   Maximum charge variation:    0.0004302235
Iter:   4   Maximum charge variation:    0.0000219015
Iter:   5   Maximum charge variation:    0.0000012583
Iter:   6   Maximum charge variation:    0.0000000710
Successfully converged!

   Center      Charge
     1(C )    0.095835
     2(O )   -0.703192
     3(H )    0.477927
     4(H )    0.076751
     5(C )    0.229411
     6(O )   -0.653143
     7(H )    0.413158
     8(C )    0.103244
     9(O )   -0.621343
    10(H )    0.376819
    11(C )    0.195666
    12(O )   -0.653143
    13(H )    0.413158
    14(C )    0.194233
    15(O )   -0.703192
    16(H )    0.477927
    17(C )    0.133624
    18(O )   -0.522294
    19(P )    1.369310
    20(O )   -0.815653
    21(O )   -0.815653
    22(O )   -0.562162
    23(C )    0.228229
    24(C )    0.100672
    25(C )   -0.082622
    26(H )    0.112522
    27(H )    0.112522
    28(O )   -0.417305
    29(C )    0.850098
    30(O )   -0.606708
    31(C )   -0.449439
    32(H )    0.126930
    33(H )    0.126930
    34(H )    0.126930
    35(H )    0.164356
    36(O )   -0.390143
    37(C )    0.733357
    38(O )   -0.584040
    39(C )   -0.289204
    40(H )    0.087992
    41(H )    0.087992
    42(H )    0.087992
    43(H )    0.041103
    44(H )    0.041103
    45(H )    0.038746
    46(H )    0.025939
    47(H )    0.040097
    48(H )    0.110715
    49(H )    0.067948
Sum of charges:   -1.000000
RMSE:    0.001945   RRMSE:    0.019495
可见虽然程序读取了等电荷

Atom equivalence constraint imposed in this fitting stage:
Constraint   1:    5(C )   11(C )

但实际电荷并不相同
     5(C )    0.229411
    11(C )    0.195666

wuzhiyi

不好意思 我才发现应该用一步拟合 没有好好看教程