On Sun, Aug 04, 2013, John Gehman wrote:
>
> I gather this should be possible with the -ext option to ambpdb, but
> this gives "PRMTOP file did not have extended PDB data". I presume that
> there must be some option to loadPDB to preserve the chain assignments,
> and/or an option to saveamberparm to write the "extended PDB data" to
> the prmtop file.
Use the "add_pdb" program to add extra information from the pdb file to the
prmtop file, for later use by ambpdb. Type "add_pdb --help" to get usage
info. But this is not widely used, and I think there are some restrictions
on the nature of the input pdb file (see comments at the top of add_pdb.F90
in $AMBERHOME/AmberTools/src/xray.)
...dac
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Received on Sun Aug 04 2013 - 18:30:03 PDT
