Re: [AMBER] change the atom charge in a restart simulations

From: David A Case <>
Date: Wed, 31 Aug 2016 08:32:25 -0400

On Wed, Aug 31, 2016, windy wrote:
> I would edit the original prmtop file directly used by the fixed
> simulations and I update the substrate charge in the section of
> "%FALG CHARGE" to the new charge. Is anything else would also be
> updated? In other words, is there any other section related to the
> CHARGE and must updated along the new charge?

This should be fine. The parmed program has the "change" command, which
can make it easier to carry out such prmtop editing.


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Received on Wed Aug 31 2016 - 06:00:04 PDT
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