[gmx-users] mdp file for 370 K MD based on Justin's tutorial

[ZHANG Cheng]

Dear Gromacs,
I am performing 370 K MD based on Justin's tutorial. 
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html


After "Step Five: Energy Minimization", I need to do NVT, NPT and a production run.


I think I need to change 300 K to 370 K in three mdp files. Specifically,


1) In the NVT:
ref_t = 370  370           ; reference temperature, one for each group, in K
gen_temp = 370 ; temperature for Maxwell distribution



2)  In the NPT:
ref_t = 370  370        ; reference temperature, one for each group, in K


3) In the production run:
ref_t		= 300 	  300	        ; reference temperature, one for each group, in K


Can I ask if these are the adjustments I need to do, and if there are something else I need? Thank you.


Yours sincerely
Cheng