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Make neighbor lists compatible with replica exchange #31

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GiovanniBussi opened this issue Aug 28, 2013 · 3 comments
Closed

Make neighbor lists compatible with replica exchange #31

GiovanniBussi opened this issue Aug 28, 2013 · 3 comments
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enhancement
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Version 2.1

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@GiovanniBussi
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Currently all variables involving neighbor lists are not working properly with replica exchange. They should all crash the code, and one can easily disable neighbor lists to have a working code. However, we should make an effort such that it is possible to reset the neighbor lists after an exchange has been done.

This is related to #26
GiovanniBussi added a commit that referenced this issue Nov 7, 2013
@GiovanniBussi
Added possibility to use NLIST with replex
172a170 
I solved it in the simple way. Instead of asking gromacs
if the exchange has been done or not, I just recompute the neighbor
list explicitly at the step after exchange. This is obtained
by pretending we are on first step in the step after exchange.

Addresses #31 for the case of COORDINATION
GiovanniBussi added a commit that referenced this issue May 27, 2014
@GiovanniBussi
Added possibility to use NLIST with replex
d50a492 
I solved it in the simple way. Instead of asking gromacs
if the exchange has been done or not, I just recompute the neighbor
list explicitly at the step after exchange. This is obtained
by pretending we are on first step in the step after exchange.

Addresses #31 for the case of COORDINATION
@GiovanniBussi
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@gtribello @maxbonomi @davidebr @carlocamilloni
I solved this issue long ago for COORDINATION. I think Gareth solved it for multicolvar (Gareth can you confirm?). Possibly only with PATH and PROPERTYMAP this is still to do. I do not have time to solve this now, so unless someone else is willing to do it I will remove this from milestone 2.1

@gtribello
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I did indeed solve it for multicolvar

@GiovanniBussi
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OK I close this and I reopen one more specific (to be fixed later)

@GiovanniBussi GiovanniBussi mentioned this issue Jun 24, 2014
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@GiovanniBussi @gtribello