Hello,
I am trying to introduce a new molecule in to the top.lib library. I would like to know where I can find a description of the atom types used by modeller.
Thanks
fabio
**************************** Fabio Zuccotto Biological NMR Centre Medical Sciences Building University Road Leicester LE1 9HN ENGLAND (UK) Tel. +44 (0)116 252 3071
F. Zuccotto wrote: > > Hello, > > I am trying to introduce a new molecule in to the top.lib library. I > would like to know where I can find a description of the atom types used > by modeller.
Fabio, Please see FAQ (16,17,18 and probably 19) (or should I say FAQ (1:16,17,18,19) :-) in the modeller manual
http://salilab.org/modeller/manual/node114.html#SECTION00900000000000000000.
Azat.
> > Thanks > > fabio > > **************************** > Fabio Zuccotto > Biological NMR Centre > Medical Sciences Building > University Road > Leicester LE1 9HN > ENGLAND (UK) > Tel. +44 (0)116 252 3071
-- - Dr. Azat Badretdinov - Molecular Simulations Inc. - 9685 Scranton Road - San Diego CA 92121-3752 - Phone: (619) 799 5728
Hi Fabio,
In general top.lib contains the atom types and residue/patch topology, the residue, ligand and atom types are listed in restyp.lib.
For your problem you should follow FAQ 17.
best wishes,
Andras
"F. Zuccotto" wrote: > > Hello, > > I am trying to introduce a new molecule in to the top.lib library. I > would like to know where I can find a description of the atom types used > by modeller. > > Thanks > > fabio > > **************************** > Fabio Zuccotto > Biological NMR Centre > Medical Sciences Building > University Road > Leicester LE1 9HN > ENGLAND (UK) > Tel. +44 (0)116 252 3071
-
Andras Fiser -
Azat Badretdinov -
F. Zuccotto