Dear Pr.Case
Many Thanks to your email.
I tried to do example C60 ( AmberTools\test\antechamber ) :
$AMBERHOME/bin/antechamber -i buckyball.pdb -fi pdb -o buckyball.mol2 -fo
mol2
I get the file mol2.
But when I add " -c bcc -s 2 " :
$AMBERHOME/bin/antechamber -i buckyball.pdb -fi pdb -o buckyball.mol2 -fo
mol2 -c bcc -s 2
I found the following informations :
Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (
ID:0, Name: C1 ).
Automatically increasing to ...
.....
.....
.....
Info: The number of path atoms exceeded MAXPATHATOMNUM for atom (
ID:0, Name: C1 ).
Automatically increasing to 1107290000.
Segmentation fault ( core dumped).
I have Ambertools18, Pr.Case.
With Regards.
Le lun. 19 nov. 2018 à 23:27, David Case <david.case.rutgers.edu> a écrit :
> On Mon, Nov 19, 2018, soukaina louerdi wrote:
>
> > I have AmberTools18.
>
> Also, if you put something like "fullerene gaff" in your subject line,
> you might be responses from people that have looked at similar
> compounds. Just saying "PCBM" might not trigger the right response.
>
> Also, be sure to do a Google seardh on "fullerene gaff": it looks like
> there are some interesting hits there.
>
> (Actually, even searching on "PCBM gaff" gets some hits....)
>
> ....dac
>
>
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Received on Fri Nov 23 2018 - 08:00:03 PST
