Different ensembles in the same system

From: Eric Perim (eric.perim_at_gmail.com)
Date: Wed Jul 29 2009 - 14:48:39 CDT

Dear all,

I'm intending to use the tCouple feature of namd in some simulations, but I
was wondering what happens to the atoms which are assigned a 0 value to the
coupling constant. Obviously atoms which are coupled to the bath will be
under NVT/NPT ensemble, but what about the atoms which are not coupled, will
they respect an NVE/NPE ensemble?

Thanks in advance,

Eric Perim Martins
Universidade Estadual de Campinas - UNICAMP
Instituto de Física Gleb Wataghin - IFGW
Grupo de Sólidos Orgânicos e Novos Materiais - GSONM
Departamento de Física Aplicada (DFA) - Sala 50
Campinas - São Paulo - Brasil
CEP 13083-970
Telefone: (19)3521-0296 - Ramal 10296
MSN: perin_at_nextwave.com.br

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