Hi Geoffrey,
thanks a lot for your help. Certainly obabel was able to assing mmff94 charges.
However, my orginal intention is to compute the dipolar moment, that why was
trying to
write small script. Thus, Im really interested in knowing:
why this OBChargeModel is not assigning the charges?
OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94");
std::vector<double> partialCharges;
if (mmffCharges && mmffCharges->ComputeCharges(mol)) {
partialCharges = mmffCharges->GetPartialCharges();
cout << " Charges were assigned " << endl;
}
Could you please hint where should I start looking to solve this issue?
Thanks a lot,
Marcelino
----- Original Message -----
From: "Geoffrey Hutchison" <geoff.hutchi...@gmail.com>
To: "Marcelino Arciniega" <marcini...@ifc.unam.mx>
Cc: openbabel-discuss@lists.sourceforge.net
Sent: Tuesday, June 21, 2016 3:38:31 PM
Subject: {Spam?} Re: [Open Babel] Problem assigning Partial Charges with
OBChargeModel
Beyond Fredrik's answer, I'd suggest trying first from the command-line:
obabel -L charges
# should print a bunch of charge models
obabel structures/colorantes.mol2 -omol2 --partialcharge mmff94
# should print a mol2 file with assigned mmff94 charges
Assuming *that* works, then I'd go to code.
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
> On Jun 20, 2016, at 2:37 PM, Marcelino Arciniega <marcini...@ifc.unam.mx>
> wrote:
>
> Hi all,
>
> I am having problems to assing Partial Charges with OBChargeModel.
> I basically copy and paste an example from:
>
> http://openbabel.org/dev-api/classOpenBabel_1_1OBChargeModel.shtml
>
> but it is not working.
> Can someone please tell me where is my mistake? (the code is here bellow)
>
> Thanks,
>
> Marcelino
>
> include <iostream>
> #include <openbabel/obconversion.h>
> #include <openbabel/mol.h>
> #include <openbabel/chargemodel.h>
> #include <openbabel/forcefield.h>
>
> using namespace OpenBabel;
> using namespace std;
>
> int main(int argc,char **argv)
> {
> OBConversion obconversion;
> obconversion.SetInFormat("mol2");
> OBMol mol;
>
> bool notatend = obconversion.ReadFile(&mol,"../structures/colorantes.mol2");
> while (notatend)
> {
> OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94");
> std::vector<double> partialCharges;
> if (mmffCharges && mmffCharges->ComputeCharges(mol)) {
> partialCharges = mmffCharges->GetPartialCharges();
> cout << " Charges were assigned " << endl;
> }
>
> mol.Clear();
> notatend = obconversion.Read(&mol);
> }
>
> return(0);
> }
>
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