defining exchange groups in 2D

[haoyuanchen]

Hi Antons,

As we've discussed this morning, if we're running a 2D replica exchange simulation, for each exchange stage it should only exchange within one dimension and all the exchange partners should have the same value of the non-exchange variable. For example, if we have 4 replicas:
#0 (T1, S1)
#1 (T1, S2)
#2 (T2, S1)
#3 (T2, S2)

in a temperature exchange stage it should try to exchange (#0 with #2), and (#1 with #3) (no inter-group exchanges!). In a salt concentration exchange stage, it should try to exchange (#0 with #1), and (#2 with #3) (no inter-group exchanges!). If two replicas are different in both T and S (say, #0 and #3), then we shouldn't try to exchange them at all.

Thanks!
Haoyuan

[antonst]

Hi Haoyuan,

Will be implemented.

Thanks,
Antons

On Wed, Dec 17, 2014 at 3:57 PM, haoyuanchen notifications@github.com
wrote:

Hi Antons,

As we've discussed this morning, if we're running a 2D replica exchange
simulation, for each exchange stage it should only exchange within one
dimension and all the exchange partners should have the same value of the
non-exchange variable. For example, if we have 4 replicas:

#0 (T1, S1)
#1 #1 (T1, S2)
#2 #2 (T2, S1)
#3 #3 (T2, S2)

in a temperature exchange stage it should try to exchange (#0 with #2
#2), and (#1
#1 with #3
#3) (no inter-group
exchanges!). In a salt concentration exchange stage, it should try to
exchange (#0 with #1
#1), and (#2
#2 with #3
#3) (no inter-group
exchanges!). If two replicas are different in both T and S (say, #0 and #3
#3), then we
shouldn't try to exchange them at all.

Thanks!
Haoyuan

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