On Tue, Sep 18, 2012, Buback, Clayton (S&T-Student) wrote:
>
> On Wed, Sep 12, 2012, Buback, Clayton (S&T-Student) wrote:
> >
> > I am trying to run a novel, non-biomolecule system containing 72
> > atoms. Following the Antechamber tutorial, I have successfully created
> > a mol2 file. However, when I run the parmchk command, it returns this
> > error:
> >
> > "Memory allocation error on *atom"
Works for me; what version of AmberTools are you using? What compiler and OS?
FWIW, parmchk returns any empty frcmod file, meaning that all the needed
parameters are already in gaff.dat. So, as a workaround, you can just skip
the parmchk step.
....dac
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Received on Thu Sep 20 2012 - 06:00:02 PDT
