[gmx-users] Expanded ensemble error

Marzieh Saeedi Masineh msaeedi at mail.kntu.ac.ir
Sat Apr 30 15:47:20 CEST 2016

Dear Gromacs users, 
I wanted to use expanded ensemble for calculating solvation free energy of a drug molecule in the water based on "Ethanol solvation with expanded ensemble in gromacs". in this example the integrator, t coupl, pcoupl, and constraint-algorithm were set to md-vv, Nose-Hoover, MTTK and shake, respectively. When I used these parameters in Gormacs 4.6, I faced an error related to the shake algorithm:(SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS) 
I tried different options for these parameters, but I my runs were crashed. Can any person help about the exact combination of these parameters ( the integrator, t coupl, pcoupl, and constraint-algorithm) that works properly. it is noted that, I searched in the mailing list, but i didn't find any answer about it. Thanks in advance. 

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