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
-- ========================================== 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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