Hi there,
thanks a lot for this answers! The problem was the mol2 file, the
conversion wasn't good or my original pdb file wasn't well formatted. I
noted that the new way to do mods exportation in Amber (Hannes answer) and
thank you David, I am not saving anymore and it works perfectly as you
said.
Thanks a lot!
*Pierre BERTIN*
Bioinformatics and Biostatistics student (MSc),
University Paris-Sud XI, ORSAY.
2015-05-06 7:12 GMT-06:00 David A Case <case.biomaps.rutgers.edu>:
> On Wed, May 06, 2015, Pierre Bertin wrote:
>
> > >cnt = loadMol2 CNT.mol2
> > >mods = loadAmberParams CNT.frcmod
> >
> > #put the cnt unit in library :
> > >saveoff cnt cnt.lib
>
> Hannes pointed out the way to merge units into a .lib file:
>
> saveoff { cnt mods } cnt.lib
>
> I'll just note that you generally don't need to create a .lib file:
> just load the mol2 and frcmod files for CNT into LEaP when you need them.
>
> ....dac
>
>
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Received on Thu May 07 2015 - 13:00:02 PDT
