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?
Thanks,
Naveen Samala
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Received on Wed May 04 2011 - 11:00:02 PDT
