Hi
I struggle for getting OBFF parameters again.
In the following example code, a OBForceField instance (pFF) was
down-casted on a new-defined class (ffpGaff)
making an instance (pP).
This works well in some cases, but an exception is thrown in other cases.
Any idea instead of this would be grea
Hi
I gave up to get FF parameters through OBFunctions and OB member variables,
and reconciled to get parameter directly from files such as gaff.dat etc.
I put an experimentally implemented project in
https://github.com/brhr-iwao/libavogadro1cp2k
(as potGaff() function in psfpotdialog.cpp).
It is
I supplement the previous question.
I ought to have said before that I know OBForceFiled::GetAtomTypes to get
atom types.
I use OB 2.3.2 with Visual Studio 2013 on Windows 10.
To get the other parameters, I tried following codes:
#include "src/forcefields/forcefieldgaff.h"
OBFFBondCalculat
Hello,
I am wondering if there is a way to get force fields parameters through OB
function.
When I ran some codes like:
OBMol mol;
OBForceField* pFF=FindForceField("GAFF");
pFF->SetLogFile(&cout);
pFF->(OBFF_LOGLVL_HIGH);
pFF->Setup(mol);
pFF->E_Bond();
then the following log
