Re: [AMBER] NADH antechamber

From: David A Case <>
Date: Thu, 8 Dec 2016 14:37:15 -0500

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.


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Received on Thu Dec 08 2016 - 12:00:03 PST
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