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 was displayed:
ATOM TYPES BOND IDEAL FORCE
I J LENGTH LENGTH CONSTANT DELTA ENERGY
--------------------------------------------------------
o c 1.221 1.214 2713.046 0.007 0.122
ca ca 1.406 1.387 2002.965 0.009 0.150
:
Can I get values like these ( atom types, ideal lengths and force constants
) through any OB class function?
(I have a plan to write a charmm-style psf/parameter file generator.)
Thank you in advance.
iwao
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