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: 1,763

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.