...@fc.up.pt gyorgy.han...@fc.up.pt
*To:* gmx-users@gromacs.org
*Sent:* Thu, April 7, 2011 6:50:37 PM
*Subject:* Re: [gmx-users] Is there still interest in rigid-body
simulation?
Hello,
I think it would be very good to have this feature in gromacs. In fact
I've recently had some problems
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
...@fc.up.pt gyorgy.han...@fc.up.pt
To: gmx-users@gromacs.org
Sent: Thu, April 7, 2011 6:50:37 PM
Subject: Re: [gmx-users] Is there still interest in rigid-body simulation?
Hello,
I think it would be very good to have this feature in gromacs. In fact I've
recently had some problems
-users@gromacs.org
*Sent:* Thu, April 7, 2011 6:50:37 PM
*Subject:* Re: [gmx-users] Is there still interest in rigid-body simulation?
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
Hi Adam,
because some time ago I was involved in a rigid-body MD project, I am
interested to known if you are following a published or known method.
I do not know your rigid-body algorithm, however I would suggest you to take
care on rotations, because they are not a simple task.
Good luck
Welcome :)
It is absolutely useful.
On Mon, Mar 28, 2011 at 2:32 AM, Adam Herbst ad...@cornell.edu 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
From: Adam Herbst ad...@cornell.edu
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Mon, 28 March, 2011 0:02:17
Subject: [gmx-users] Is there still interest in rigid-body simulation?
Hi all,
I have seen a few posts on gmx-users indicating a desire to treat certain
atom
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
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
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