[gmx-users] Reaction field: Berendsen or Nose-Hoover thermostat?

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Tue May 2 16:55:00 CEST 2006

Dear community,   
I am currently running REMD with reaction field. I started with the berendsen 
thermostat, and my md average temperatures were 10 to 15K warmer than the ones 
specified in the input file. I had thermostat time coupling constants of 0.1 
for the protein and 0.4 for the solvent, that I did not want to change. I tried 
playing with the cutoff (originally set to 1.4nm) and frequence of neighbour 
list update, and finally, with the former set to 2.5nm, had satisfying 
results.. Changing for the Nose-Hoover thermostat, I obtained satisfying 
results without having to increase the cutoff.. Is there any explanation for 
Thank you very much for your help!! And many thanks to Berk and David, for all 
their help on that coul-LR term !! 
Pascal Baillod (PhD student)    
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322   
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320   
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch   
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch   
CH-1015 Lausanne	   

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