Multiwfn forum

Benjamin176

Member

Registered: 2024-08-03

Posts: 1

Multiwfn does not recognize atom types

Hi, Dr. Lu,
I've run into a problem with atomic type using Multiwfn to perform energy decomposition analysis based on forcefield.

---- Energy decomposition analysis based on molecular forcefield (EDA-FF) ----
-4 Toggle if outputting atom contributions to .pqr files, current: No
-3 Toggle if outputting atom pairwise interactions to interatm.txt, current:No
-2 Select model for electrostatic interaction, current: 1/r
-1 Select model for van der Waals interaction, current: AMBER99 & GAFF
0 Return
1 Start analysis
2 Define fragments (undefined currently)
3 Load atomic types and charges for current system
4 Show current atomic types and charges
4
No fragment has been defined!
Atom:    1(C )    Charge:   -0.183914    Type: CA
Atom:    2(C )    Charge:   -0.080024    Type: CA
Atom:    3(C )    Charge:   -0.080999    Type: CA
Atom:    4(C )    Charge:   -0.256229    Type: CA
Atom:    5(C )    Charge:   -0.255867    Type: CA
Atom:    6(C )    Charge:    0.386488    Type: CA
Atom:    7(N )    Charge:   -0.512579    Type: N3
Atom:    8(C )    Charge:    0.392494    Type: CA
Atom:    9(C )    Charge:    0.392347    Type: CA
Atom:   10(C )    Charge:   -0.258347    Type: CA
Atom:   11(C )    Charge:   -0.081008    Type: CA
Atom:   12(C )    Charge:   -0.184750    Type: CA
Atom:   13(C )    Charge:   -0.078769    Type: CA
Atom:   14(C )    Charge:   -0.260634    Type: CA
Atom:   15(C )    Charge:   -0.258868    Type: CA
Atom:   16(C )    Charge:   -0.078702    Type: CA
Atom:   17(C )    Charge:   -0.186149    Type: CA
Atom:   18(C )    Charge:   -0.259266    Type: CA
Atom:   19(C )    Charge:   -0.078614    Type: CA
Atom:   20(H )    Charge:    0.125530    Type: HA
Atom:   21(H )    Charge:    0.118200    Type: HA
Atom:   22(H )    Charge:    0.118374    Type: HA
Atom:   23(H )    Charge:    0.138671    Type: HA
Atom:   24(H )    Charge:    0.139140    Type: HA
Atom:   25(H )    Charge:    0.139206    Type: HA
Atom:   26(H )    Charge:    0.118882    Type: HA
Atom:   27(H )    Charge:    0.125812    Type: HA
Atom:   28(H )    Charge:    0.118157    Type: HA
Atom:   29(H )    Charge:    0.140360    Type: HA
Atom:   30(H )    Charge:    0.139274    Type: HA
Atom:   31(H )    Charge:    0.118130    Type: HA
Atom:   32(H )    Charge:    0.126037    Type: HA
Atom:   33(H )    Charge:    0.139515    Type: HA
Atom:   34(H )    Charge:    0.118103    Type: HA
Atom:   35(C )    Charge:   -0.227801    Type:
Atom:   36(H )    Charge:    0.264157    Type: HC
Atom:   37(Cl)    Charge:   -0.012038    Type: IM
Atom:   38(Cl)    Charge:   -0.012047    Type: IM
Atom:   39(Cl)    Charge:   -0.012271    Type: IM

Could you please tell me why it can not get atomic type of Atom:   35(C ) which is CT type? Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Multiwfn does not recognize atom types

Please check the input files for EDA-FF analysis to make clear which atom type is assigned for this atom. Multiwfn load atom types from your input file.