On Aug 23, 2013, at 5:20 AM, HIMANSHU JOSHI <himanshuphy87.gmail.com> wrote:
> Since antechamber gave the different atom types to the atoms,which is not
> matching to the pdb structure generated before
Thisnis wrong: leap is only comparing atom *names* between the pdb file and the library
file. These do have to match. It would help ifnyou could be more explicit about exactly what error you are seeing. But you can probably see the source of the problem yourself, by comparing the atom and residue names in the pdb and library files.
...dac
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Received on Fri Aug 23 2013 - 07:30:03 PDT
