Hi Fredrik,
Thanks for your reply and I am sorry for my poor posting.
What I mean by "not working", is that no charges are being loaded. I did try
with other force fields without success.
The example that I was refering to is this one:
OBMol inputMolecule;
OBChargeModel *mmffCharges = OBChargeModel::FindType( "mmff94" ); const
std::vector<double> partialCharges; if (mmffCharges &&
mmffCharges->ComputeCharges(inputMolecule)) {
partialCharges = mmffCharges->GetPartialCharges();
}
Could you please give a futher hint regarding where to check the possible error
in the shared directories?
Thansk in advance,
Marcelino
----- Mensaje original -----
De: "Fredrik Wallner" <fred...@wallner.nu>
Para: "Marcelino Arciniega" <marcini...@ifc.unam.mx>
CC: openbabel-discuss@lists.sourceforge.net
Enviados: Lunes, 20 de Junio 2016 14:58:18
Asunto: Re: [Open Babel] Problem assigning Partial Charges with OBChargeModel
Hi,
To be able to give a good answer, you should at least provide two more pieces
of information. The most important is what you mean by ”not working”, what
exactly is the problem. The second is the example file you are using.
However, a probable guess is that there is a problem with the plugins, usually
due to errors in the configuration of shared directories. Have you double
checked that OBChargeModel *mmffCharges = OBChargeModel::FindType("mmff94”);
returns anything other than nil?
Kind regards,
Fredrik
20 juni 2016 kl. 20:37 skrev Marcelino Arciniega < marcini...@ifc.unam.mx >:
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);
}
------------------------------------------------------------------------------
What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
patterns at an interface-level. Reveals which users, apps, and protocols are
consuming the most bandwidth. Provides multi-vendor support for NetFlow,
J-Flow, sFlow and other flows. Make informed decisions using capacity planning
reports.
http://sdm.link/zohomanageengine_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
------------------------------------------------------------------------------
Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San
Francisco, CA to explore cutting-edge tech and listen to tech luminaries
present their vision of the future. This family event has something for
everyone, including kids. Get more information and register today.
http://sdm.link/attshape
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
