The cgrefl.pdb file consists information for all residues.
There should be library files that hold information for each
residue that is included in the pdb file. You have to load
these "____.lib" files using the command ">loadoff _____.lib "
in xleap. Only then can xleap recognise the type of
atom specified in the pdb file.
This is true.. for the standard residues it is done via the default
leaprc which is run at startup time. However, in this case it seems
to be a residue naming problem or a problem in the format of the pdb
file:
> FATAL: Atom .R<D 0>.A<H5T 1> does not have a type.
> FATAL: Atom .R<D 0>.A<O1P 2> does not have a type.
> FATAL: Atom .R<D 0>.A<O2P 3> does not have a type.
There is no residue called "D".
Bill Ross
Received on Wed Jul 11 2001 - 09:30:08 PDT
