Hi Prof. Case,
Running through antechamber solved the problem. Thank you for your help!
Sincerely,
Maxwell
On Mon, Mar 5, 2018 at 7:13 AM, David A Case <david.case.rutgers.edu> wrote:
> On Thu, Mar 01, 2018, M Conte wrote:
> >
> > *PDB file*
> >
> > ATOM 1 S SO2 1 4.853 -7.956 1.549 1.00 1.5000 s6
> > ATOM 2 O1 SO2 1 3.488 -7.383 1.304 1.00 1.5000 o
> > ATOM 3 O2 SO2 1 5.870 -6.854 1.535 1.00 1.5000 o
> > TER
> > END
> > CONECT 1 2 3
> > CONECT 2 1
> > CONECT 3 1
> >
>
> You need to run this through antechamber and parmchk2 first, to create
> SO2.mol2 and SO2.frcmod files. Then load those into tleap, before you
> load the pdb file.
>
> Explanation: loading gaff.dat just loads force field parameters: you
> also need to load Amber libraries (i.e. mol2 or off files) that describe
> all the residues/molecules in your system.
>
> (Aside: pdb files are column-oriented, so you need to fix ATOM 1 in the
> PDB above.)
>
> ....good luck...dac
>
>
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>
--
*Maxwell Conte*
maxwell.conte190.topper.wku.edu
maxwell.conte.gmail.com
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Received on Mon Mar 05 2018 - 23:30:03 PST
