Dear Dr. Case,
At first I try to use Amber 10 to create the parameter and topology file of
my organic molecule, however mopac in Amber 10 can only handle 200 atoms.
Then I used AmberTools 1.4 which use SQM to calculate the energy and the
charges, but it came with memory problem. So I am wondering that can I
compile the latest version of mopac (mopac 2009), which can deal with more
than 10000 atoms, with the Amber 10 or AmberTools 1.4? Thank you very much
and hope for your reply.
Sincerely,
Guoxiong
On Mon, Aug 9, 2010 at 1:47 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Aug 09, 2010, Guoxiong Su wrote:
> >
> > Thank you very much for the email. We use ambertools 1.4 version.
>
> OK. As I said in the earlier email, I don't see any way forward unless you
> are willing to let us see your input file and the exact flags you used.
>
> > We just read over an
> > email in the mailing list that suggested us to use AMBER11 for
> > parameterization of large organic molecules like ours.
>
> AmberTools (which you already have) is used for parameterization...it would
> not do any good for this task get Amber11.
>
> ....dac
>
>
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Received on Tue Aug 10 2010 - 12:30:04 PDT
