Hi Himanshu
You can restrain particular atom, what ever you are interested in
&cntrl
imin=1, maxcyc=10000,
ntpr=5,
ntr=1,
restraint_wt=1.0,
restraintmask=":310-311",
&end
EOF
with regards,
AT
________________________________
From: Jason Swails <jason.swails.gmail.com>
Sent: Monday, July 11, 2016 6:34:35 AM
To: AMBER Mailing List
Subject: Re: [AMBER] how to fix COM of a group of atoms?
On Sun, Jul 10, 2016 at 8:45 PM, Ming Tang <m21.tang.qut.edu.au> wrote:
> Thank you Himanshu,
>
> will ntr=1 and restraintmask fix all the atoms in the specified group or
> the centre of mass of the group only?
>
?All atoms in the group.
HTH,
Jason
--
Jason M. Swails
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Received on Mon Jul 11 2016 - 14:00:05 PDT
