Well, judging from the output of makeDIST_RST:
# 3 GLU QG 4 SER HN 5.0
&rst
ixpk= 0, nxpk= 0, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 49, 50,
&end
# 3 GLU QPG 4 SER HN 5.0
&rst
ixpk= 0, nxpk= 0, iat= -1, 57, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11,
igr1= 49, 50,
&end
"QG" and "QPG" are equivalent. They force the distance restraint to apply
on the coordinate averaged position of HG2 and HG3.
On 23 November 2013 14:26, Thomas Evangelidis <tevang3.gmail.com> wrote:
>
> Dear list,
>
> Can anyone explain the difference between proton group "QG" and "QPG" in
> $AMBERHOME/dat/map.DG-AMBER file? What does that "P" mean? Is it like a
> boolean operator, e.g. HG2 && HG3? I know from IUPAC pseudoatom
> nomenclature that QG means gamma-methylene.
>
> thanks,
> Thomas
>
>
> --
>
> ======================================================================
>
> Thomas Evangelidis
>
> PhD student
> University of Athens
> Faculty of Pharmacy
> Department of Pharmaceutical Chemistry
> Panepistimioupoli-Zografou
> 157 71 Athens
> GREECE
>
> email: tevang.pharm.uoa.gr
>
> tevang3.gmail.com
>
>
> website: https://sites.google.com/site/thomasevangelidishomepage/
>
>
>
--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sat Nov 23 2013 - 08:30:03 PST
