On Fri, Sep 28, 2012, hironori.kokubo.takeda.com wrote:
>
> But the output file from step2w/ included ELEC term for DV/DL.
>
> EELEC = 0.5888 EHBOND = 0.0000 RESTRAINT = 14.1454
It would be very helpful to have the actual input files for a short run that
illustrates the above behavior. You describe a procedure to create such
files, but some parts of the description are a little vague, and even in the
best circumstances it would take quite a lot of work to get to a working test
case.
...thx...dac
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Received on Thu Oct 04 2012 - 07:30:04 PDT
