[gmx-users] Which MD ensemble?

[Nuno R. L. Ferreira]

Hello

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?

Regards,
Nuno

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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
Portugal

Phone: +351 239 852080
Fax: +351 239 827703
www.biolchem.qui.uc.pt
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