here too.
Cheers,
Chris.
On Wed, Jun 30, 2010 at 3:48 PM, Tim Vandermeersch
wrote:
> On Wed, Jun 30, 2010 at 9:28 PM, Christopher Wassman
> wrote:
>> Looks like Geoff already committed some changes into svn.
>
> I don't like the way fixed atoms are translated to fixed bonds
Looks like Geoff already committed some changes into svn.
You guys rock.
Cheers,
Chris.
On Wed, Jun 30, 2010 at 9:14 AM, Tim Vandermeersch
wrote:
> On Wed, Jun 30, 2010 at 6:05 AM, Geoffrey Hutchison
> wrote:
>>> I edited "src/forcefield.cpp", adding this line:
>>> rl.SetFixAtoms(_constraint
ines now appear to respect fixed atom
constraints. :)
Hopefully this is an appropriate place to post such modifications.
Let me know what you think.
Cheers,
Chris
On Tue, Jun 29, 2010 at 12:14 PM, Christopher Wassman
wrote:
> Here's a bit more info, perhaps useful...
>
> For whatever
Setup(mol, constraints)) {
> cerr << "ERROR: could not setup force field." << endl;
> }
>
> - Noel
>
> On 25 June 2010 01:03, Christopher Wassman wrote:
>> Tried to implement fixing atoms as part of a conformational search
>> as a
etup function is successful.
>
> // We pass the constraints as argument for Setup()
> if (!pFF->Setup(mol, constraints)) {
> cerr << "ERROR: could not setup force field." << endl;
> }
>
> - Noel
>
> On 25 June 2010 01:03, Christopher
Tried to implement fixing atoms as part of a conformational search
as a straightforward
modification of the 'obconformer' tool but perhaps I'm missing
something. I'm using the source from
openbabel-2.2.3
I simply added this (in the "while(ifs.peek() != EOF && ifs.good())" loop):
