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Re^2: linear bends, DLC and relaxed scan

Luca Maidich
luca.maidich@gmail.com


Hi Jonas and Richard,
I think that the problem could be all those carbon atoms in line. In my experience with FF I always had problems generating DLCs in compounds with four atoms in line (i.e. alkynes).
Actually it works also with FF 7.1.G (see attachments) enabling IFDMOD=2 (look at the post DLC Documentation for more info) and adding carbon atoms in NONVDW array.

Hope this could be helpful
Regards
Luca Maidich

This message contains the 955 kb attachment
[ scan.zip ] Input and output files for a check run


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