Hi Naveen,
On 4/5/2011, at 1:48 p.m., Naveen Samala wrote:
> Hi,
>
> I am running the following code to generate Seminario derived bond and
> angle parameters. The file 1AMP_OH_sidechain_fc_sem.bcl is reading a
> formatted check point file 1AMP_OH_sidechain_opt_md.fchk, but I have got the
> output file 1AMP_OH_sidechain_opt.fchk from Gaussian Calcuations for Force
> Constants.
>
> MCPB -i 1AMP_OH_sidechain_fc_sem.bcl -l 1AMP_OH_sidechain_fc_sem.bcl.log
>
> The above code is throwing the error:
> UNABLE TO OPEN GAUSSIAN FCHK FILE
> FILENAME = 1AMP_OH_sidechain_opt_md.fchk
> EXITING...
> terminate called after throwing an instance of 'MTKpp::MTKException'
> testMCPBCreateFFfiles.sh: line 6: 31756 Aborted
> $AMBERHOME/AmberTools/src/mtkpp/tools/MCPB -i 1AMP_OH_sidechain_fc_sem.bcl
> -l 1AMP_OH_sidechain_fc_sem.bcl.log\
>
>
> Can I change the name of the above file to 1AMP_OH_sidechain_opt.fchk in
> 1AMP_OH_sidechain_fc_sem.bcl ? Is this correct?
I think that should be fine. Alternatively, you could create a symbolic link:
ln -s 1AMP_OH_sidechain_opt.fchk 1AMP_OH_sidechain_opt_md.fchk
Hope that helps,
Ben
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Received on Wed May 04 2011 - 12:00:02 PDT
