[gmx-users] Cut-off coulombtype heats my system in SPC water

Hanming hanming at iccas.ac.cn
Wed Oct 6 04:40:57 CEST 2004

Dear All, 

I solvate my molecules in SPC water.I do not use PME  but Cut-off  as
coulombtype in my .mdp file in order to save some simulation time.
However, I found the temperature after equilibration is 12 degree bigger
than 300K in my system.In this simulation I only care the properties such
as rdf, msd and gyration. Do I need to do a new simulation by using PME
because of the higher temperature? 

Thanks a lot. 


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