AMBER Archive (2008)

Subject: RE: AMBER: point charges

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri May 02 2008 - 16:32:43 CDT

Hi Lin,

> Point charges are one of the force field parameters.
> But, it seem not to be read on the frcmod file and prmtop file.
>
> Any other file can read and modify the point charge of the force field
> parameters?

Your question appears to be terribly confused. I'm not sure what exactly you
are asking. If you mean how do you set the point charges for a residue these
are contained in the residue templates read by leap. For example either a
mol2 or prep file. These can be generated by antechamber. You can also edit
individual residues in xleap and enter the charges there.

Ultimately the charges end up in the prmtop file under the section %FLAG
CHARGE

These are the resp charges multiplied by 18.2223.

Ross

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