Hello,
I think it would be very good to have this feature in gromacs. In fact
I've recently had some problems with constraining some species in my
simulations. Finally I've sorted out with shake but your solution
seems to me less problematic.
Thanks in advance.
Best,
Gyorgy
Quoting ms <deviceran...@gmail.com>:
On 27/03/11 23:02, Adam Herbst wrote:
Hi all,
I have seen a few posts on gmx-users indicating a desire to treat
certain atom groups as rigid bodies in MD simulations. I just started
implementing this, and so far I have it working for translational forces
(not rotation, though this should be simple to add), even when the group
is split over multiple processors. At the moment I have the rigid body
groups specified as freeze groups in the mdp file, but there could be a
separate option. Would anyone else find this useful? The problem is
that: (a) I am modifying GROMACS 4.5.1, so I am some months out of date,
and (b) my code is probably not to spec. If it is worthwhile, I can
restart from 4.5.4 (the code modifications are quite small) and make an
effort to conform to coding standard. Best,
Adam Herbst
I would love that!!
--
Massimo Sandal, Ph.D.
http://devicerandom.org
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