Re: Dipole Moment Watcher, Ibuprofen

From: Branko (bdrakuli_at_chem.bg.ac.rs)
Date: Tue Mar 31 2015 - 04:12:14 CDT

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Javad,

You also can import the same molecule (ibuprofen) with (for example)
semiempirical or ab initio charges; then compare with charmm ascribed one

Branko

On 3/31/2015 8:01 AM, JAVAD NOROOZI wrote:
> Hi,
> I loaded a dcd file with a single Ibuprofen (Drug ) in water, then i
> selected only the ibuprofen molecule , it gives dipole moment of 12.6
> D which seems to high.
> Any idea?
> CHARMM was used for Ibuprofen.
> What are the scaling and radius parameter in dipole watcher window?
>
> Javad

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