So I take it that in the position restraint case (not COM-pulling), where
the reference positions are determined by the starting structure instead of
a B-state topology, the reference positions won't be swapped ?
2013/8/3 Michael Shirts-2 [via GROMACS] <
ml-node+s5086n5010324...@n6.nabble.com>
>
Hi Micheal,
Sorry for keep bugging you about this but I want to make sure I'm doing
what I think I'm doing :)
I did some test on the following setup.
restraint-lambdas = 0.3 0.29 (essentially no difference) on position
restraints.
replica 0 starts in structure A and replica 1 in structure B.
Hi Michael,
After looking at the codes, it seems to me that the exchange scheme I
posted previously incurs violation of detailed balance, which seems to be a
bug. I'll really appreciate it if you can clarify this.
Let me re-state what I was trying to do. I have the following 7-component
restraint
That is correct. Such a functionality wouldn't be that hard to
implement - but there are a long list of easy functionalities to be
implemented. You can submit a request to redmine.gromacs.org so that
the request is archived.
On Sat, Aug 3, 2013 at 6:12 PM, Dejun Lin wrote:
> So I take it that in
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