Respected Sir,
I have encountered following error while running '
NAME_sidechain_fc_md.bcl' file in MCPB. After running my file when I
checked my log file it does not define bonds
..I have attached NAME_sidechain_fc_md.log file.
### ### ### ###
### MTK++ Info ###
### Function: gaussianParser::getForceConstantZMAT ###
### Message: Bond not defined, setting k to 0
### ### ### ###
### ### ### ###
### MTK++ Info ###
### Function: gaussianParser::getForceConstantZMAT ###
### Message: Bond not defined, setting k to 0
### ### ### ###
Bond: |ZN|-|N2| Undefined
Average Bond: 5.55948 0
Bond: |ZN|-|D1| Undefined
Average Bond: 3.94011 0
Angle: |CT|-|S3|-|ZN| Undefined
Angle: |CT|-|S3|-|ZN| Undefined
Average Angle: 57.5976 0
And also please tell me what charge should i provide in my
NAME_sidechain_opt_md.chk file, Should i keep the default values for
charge and Multiplicity?? kindly look into the matter. I believe due
to this error only i am not getting the proper BOND and angles while
running grep command. It will be great if you could help me in
figuring out the things.
Thankyou.
Regards,
Nalini
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Received on Thu Mar 06 2014 - 01:00:03 PST
