[gmx-users] How to run REMD for EM, NVT, NPT and production run?

ZHANG Cheng 272699575 at qq.com
Wed Jan 22 18:36:00 CET 2020


I have gone through Mark Abraham's tutorial on REMD http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_Abraham%2C_Session_1B


Now I would like to run my own REMD, adjusted from Justin's Lysozyme tutorial (is this correct?) 
http://www.mdtutorials.com/gmx/lysozyme/index.html


Can I ask, 


1) The normal MD involves EM, NVT, NPT and production run, while the REMD in the tutorial involves Stage 1 of equilibration and Stage 2 of production run. Should I run normal MD for EM and NVT, and run REMD for NPT and production run? 


2) How many steps should be used for the "-replex" option in the production run? The REMD tutorial uses 100, is this generally applicable? My protein is ~50 kDa. 



Thank you!


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