Hi JiYuan,
This is just a naming issue. I will make the necessary changes to the code to ensure it doesn't happen in future releases. Rename and rerun. Let us know if you run into more problems.
Regards,
Martin
On 18 Nov 2011, at 07:12, JiYuan Liu wrote:
>
> Hi,
> When I runed *_sidechain.bcl,I can nomally get the gaussian opt file named
> *_sidechain_opt.com and the fc file named *._sidechain_fc.com,I used
> Gaussian to carry out optimization and frequency calculations,I can get the
> *_sidechain_opt.fchk ,*_sidechain_opt.log and
> *._sidechain_fc.fchk,*._sidechain_fc.log.But I looked for the
> *_sidechain_fc_sem.bcl,
> ----------------*_sidechain_fc_sem.bcl------------
> ...
> # Read G03 Formatted Checkpoint file
> readFormattedChkPtFile NAME_sidechain_opt_md.fchk
> ...
> -----------------------------------------------
> It needs the file named *_sidechain_opt_md.fchk,not *_sidechain_opt.fchk,I
> want to know the file named *_sidechain_opt_md.fchk is corresponded to
> *_sidechain_opt.fchk?
> The same question in *_sidechain_fc_md.bcl,
> ------------------*_sidechain_fc_md.bcl-----------
> ...
> # Read G03 file
> readG03Output 3H68_OH_sidechain_fc_md.log
> ...
> -----------------------------------------------
> *_sidechain_fc_md.log correspond to *_sidechain_fc.log?
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Received on Fri Nov 18 2011 - 09:30:03 PST
