Thank you so much! I wasn't aware of the -nc flag. Now it works!
On 12/08/2016 08:37 PM, David A Case wrote:
> On Thu, Dec 08, 2016, Andreas Tosstorff wrote:
>
>> I am trying to run antechamber on NADH (see below for the file).
> Works fine for me.
>
> Did you use the "-nc -2" flag to tell the program that you have a net charge
> on the system?
>
> Note: for a charged system like this, you may want to turn off minimization
> when requesting the am1-bcc charges. Otherwise, the system will artificially
> create H-bonds between the phosphates and neighboring rings.
>
> ....dac
>
>
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--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
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Received on Fri Dec 09 2016 - 01:00:03 PST
