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

[ZHANG Cheng]

Dear Joao,
Sorry, I forgot. Thank you for reminding me. Is that all right now? Is that true that NVT needs to change two lines, while NPT and production run only need to change one line?


Yours sincerely
Cheng


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		= 370 	  370	        ; reference temperature, one for each group, in K