[gmx-users] Which MD ensemble?

Nuno R. L. Ferreira nunolf at ci.uc.pt
Wed Jul 23 14:27:01 CEST 2003


A question that is always puzzling me.
Is there any rule when choosing an ensemble for the production run?

I understand that during a solvent equilibration run, we better start with
an NVT and then do a NPT.
What about after having the system box ready for a long run?


Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra

Phone: +351 239 852080
Fax: +351 239 827703

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