[gmx-users] Problem with replica exchange in vacuum

[OZGE ENGIN]

Hi all,

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?

Thank you 

Ozge