Here is a part on FF, you can se some parts that are hashed - this means that
I tried to used them, but it didnt help much. Also ANY other class that I
used before was throwing qite nice info if misused or had bad arguments.
$pFF = Chemistry::OpenBabel::OBForceField::FindForceField("MMFF94");
#$OBForceField :: IsSetupNeeded($mol);
#$OBForceField -> FindForceField("MMFF94");
#$pFF = $pFF -> MakeNewInstance();
# check if correctly initialized
if(!$pFF) {
exit;
}
print "OK\n";
$pFF -> AddIntraGroup($bit_ligand); # bonded interactions in the ligand
$pFF -> AddInterGroup($bit_ligand); # non-bonded between ligand-ligand atoms
$pFF -> AddInterGroups($bit_ligand, $bit_pocket); # non-bonded between
ligand and pocket atoms
#$pFF -> SetLogFile('aaa.out');
#$pFF -> SetLogLevel('OBFF_LOGLVL_NONE');
#$pFF -> SetLogToStdOut(1);
$pFF -> SetLogLevel(2);
# We pass the constraints as argument for Setup()
$pFF -> Setup($mol, $constraints);
# Perform the actual minimization, maximum 1000 steps
$pFF->SteepestDescent(1000);
Noel O'Boyle wrote
>
> Can you post your Perl code? (A short sample would be best.) It should
> look something like our example C++ code in the docs:
> http://openbabel.org/dev-api/classOpenBabel_1_1OBForceField.shtml#_details
>
> - Noel
>
> On 22 March 2012 21:08, Maciek Wójcikowski <maciek@> wrote:
>> Hello everyone,
>>
>> Is anybody here using OB perl bindings to do minimizationof any kind? I'm
>> trying to set it up, but I'm stuck on one problem - Setup() seams not to
>> run
>> properly from perl:
>>
>> No matching function for overloaded 'OBForceField_Setup' at
>> ./minimizer_rm.pl line 68.
>>
>> It might be due to not initializing Forcefield properly, but I've did my
>> best and failed to do so. Can anyone post an example of correct part of
>> perl
>> script with FF?
>> ----
>> Pozdrawiam, | Best regards,
>> Maciek Wójcikowski
>> maciek@
>>
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