OK, then I have another question: why the charges given by the atominfo
feature in cpptraj and the ones given by the describe flag in cpinutil.py
do not match for AS4 - state 0 - (while they do for other residues like
tyrosine)?
Elisa
Il 12/set/2016 17:15, "Jason Swails" <jason.swails.gmail.com> ha scritto:
The charges are the same for every solvent model. I added the --describe
flag because I found it annoying to have to keep going back to source code
files to look up charges and wanted a quick way to dump a nicely formatted
summary :).
All the best,
Jason
On Mon, Sep 12, 2016 at 10:47 AM, Elisa Pieri <elisa.pieri90.gmail.com>
wrote:
> Hi everybody,
>
> I need to know what kind of charges are to one printed by the command:
> cpinutil.py --describe AS4
>
> I have the feeling that they are the one for "implicit solvent
simulations,
> i.e. where the aspartates and glutamates atomic radius are not modified.
>
> Do you know how to get the information of the charges in different
> protonation states in this last case (let's say "explicit solvent
> simulations")?
>
> Thank you in advance for your help!
> Elisa
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--
Jason M. Swails
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Received on Mon Sep 12 2016 - 09:00:02 PDT
