On 15/06/12 13:08, 崔颖璐 wrote:
> Reading title:
>
> {\rtf1\ansi\ansicpg936\deff0\deflang1033\deflangfe2052{\fonttbl{\f0\fnil\fprq2\fcharset134
> .\'cb\'ce\'cc\'e5;}}
> I have attached the hem_ryd.in and frcmod.hemryd files
Dear Cuiyl,
It is always a good idea to actually manually look at any parameter
files that you are processing. In both of the attached files, you have
multiple artefacts, I assume, from the copying/pasting from the
supporting information PDF file; i.e. :
{\rtf1\ansi\ansicpg936\deff0\deflang1033\deflangfe2052{\fonttbl{\f0\fnil\fprq2\fcharset134
.\'cb\'ce\'cc\'e5;}}
{\*\generator Msftedit
5.41.15.1515;}\viewkind4\uc1\pard\lang2052\f0\fs20 0 0 2\par
\par
Topology file for haem for the transition state for the aliphatic
hydrogen-abstraction \par
in cytochromes P450; P. Rydberg, et al., J. Chem. Theor. Comput, 2007.\par
\par
You need to remove this cruft; the page
http://ambermd.org/formats.html
can also guide you on identifying what should and should not be there.
Regards,
Mark
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Received on Fri Jun 15 2012 - 06:00:05 PDT
