[gmx-users] REMD Simulation for a system at different Concentration

Ligesh Lichu lichuligesh at gmail.com
Thu Jul 26 07:28:31 CEST 2018

Dear all,
   I am planning to do REMD for a system containing Protein, Urea, Osmolyte
and water, I want to generate the temperature replica. So the REMD
temperature generator asks for number of water molecules only, but here in
my case there are something more in the system, So is it fine that I can
proceed further with this?

My next query is that I am going to do the REMD in two different
concentration, for each concentration the number of water molecules will be
different, so my temperature replica also will be different for the same
system at different concentration. So I want to know whether REMD can be
effective in the case of a system at different concentration (number of
water molecules changes, so temperature replica will be different)
having Protein, Urea, Osmolyte and water?

 Can someone please help me with this.. Thanks in advance...


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