On Tue, Mar 14, 2017, Yong Duan wrote:
>
> For some reason, it reports wrong “# of bonds connecting hydrogen
> atoms” when it loads prepi file, but reports correctly when it loads
> prepc. This is true for atom types started with “h”. I think those start
> with “H” are fine.
>
> A work around is to use prepc. Perhaps, antechamber should somehow bias
> towards prepc until there is a fix to tleap.
We would like to discourage users from using either prepi or prepc if at all
possible. mol2 or mol3 are the recommended formats, since lots of programs
recognize these. But there are some use cases where prepi is needed.
>
> Is this an old bug that people have reported repeatedly?
No. Can you post a minimal example that illustrates the problem?
...thx...dac
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Received on Tue Mar 14 2017 - 15:00:03 PDT
