[gmx-users] Problem with replica exchange in vacuum
OZENGIN at KU.EDU.TR
Sun Nov 25 18:00:47 CET 2007
I am performing a REMD simulation in vacuum. Although I minimized the energy of each initial replica by using a stringent convergence criterion, after the the third attempt, the system exploided because of a huge deviation in the Lincs algorithm.
Although I started to the simulation via low-energy structures, what may be the probable reason for this? Is it because of vacuum?
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