Ceilidh ... Re^2: linear bends, DLC and relaxed scan

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Re^2: linear bends, DLC and relaxed scan

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

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[ scan.zip ] Input and output files for a check run

Sun Jul 17 '11 2:21pm

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