Thx Bill and Case~I've deleted the H and all things are running well~Many
Thx~
2010/5/5 Bill Ross <ross.cgl.ucsf.edu>
> > I edited the pdb file,but another problem appeared. it reads like this:
>
> > > mol = loadpdb wt1mg_water.pdb
> > Loading PDB file: ./wt1mg_water.pdb
> > Created a new atom named: H within residue: .R<NCYS 1>
> > ...
> > The file contained 1 atoms not in residue templates
> > ...
> > FATAL: Atom .R<NCYS 1>.A<H 14> does not have a type.
>
> So you have an atom called H that doesn't agree with the template.
> Easiest approach is to delete it and try again - leap will add it
> if it exists under another name.
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bioengineering
School of Life Science and Technology
Xi'an Jiaotong University
Mailbox 2046 No.28 Xianning West Road
Xi'an, Shaanxi, 710049, P.R.China
mty.007.stu.xjtu.edu.cn
oceanrabbit.mty.gmail.com
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun May 09 2010 - 19:30:02 PDT
