[gmx-users] A question on REMD result analysis

이종화 jongwha12 at postech.ac.kr
Fri Oct 5 17:16:48 CEST 2012

Dear Gromacs users,


I’m trying to run a REMD simulation on a protein. After a lot of reading,
I am still unclear on the result analysis. Is it correct that, of many
replicas, I should select the frames from only the replica with my desired
temperature?(ex, room temp.) If not correct, how do I select the frames
from a REMD simulation as my final structures? If correct, should I ignore
some frames right after an exchange has occurred? I think they would not
have reached equilibrium and therefore not to be used.


I am quite confused. Any replies would be of great help.


Many thanks in advance,



More information about the gromacs.org_gmx-users mailing list