Sudipta,
AMBER does not support (as far as I know) temperature REMD simulations
in the NPT ensemble. Only NVT is supported. There has been some discussion
in the literature of the impact of NVT on REMD although I do not have the
citations on hand. Most papers use NVT with explicit solvent REMD.
Good luck,
--Niel
________________________________________
From: sudipta [sudipta.mml.gmail.com]
Sent: Thursday, March 14, 2013 11:06 AM
To: amber.ambermd.org
Subject: [AMBER] REMD simulation
Hi All,
Is the REMD simulation useful for explicit solvent system. If so, then what
will be ensemble. I think simulation at high temperature in explicit
solvent require to allow volume fluctuation and therefore the reasonable
ensemble should be NPT. However, using AMBER REMD, most of the implicit
solvent system has been performed in NVT condition. But I want to apply it
in explicit solvent system. Any suggestion!
Best
Sudipta
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 14 2013 - 16:00:03 PDT
