On Thu, Apr 26, 2012, colvin wrote:
>
> Thanks for the reply, but my prmtop file is actually generated from
> chamber, i cannot use ambpdb to get pdb file because it gives me
> error: ERROR: Flag "TITLE" not found in PARM file. Is there any other
> workaround?
I'm guessing that the chamber prmtop file has a CTITLE rather than a TITLE
command(?). If so, It's certainly worth modifying ambpdb.F90 to look
for CTITLE rather than TITLE, and recompiling. Ambpdb only uses a small
fraction of the information in the prmtop file, so may well be happy with such
a change.
....dac
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Received on Wed Apr 25 2012 - 19:30:03 PDT
