Re: [AMBER] Ptraj for diffusion coefficient of water

From: case <>
Date: Sat, 22 Jan 2011 17:39:25 -0500

On Sat, Jan 22, 2011, Ganesh Kamath wrote:
> I am using NVT ensemble for 901 molecules of water, and langevin
> Temperature control at 298 K.

If you want to compute diffusion constants, your production run (after NPT
equilibration) should be NVE, that is no thermostat or barostat. The langevin
thermostat could seriously affect the diffusion constant (and all other
time-dependent properties).

Otherwise, I don't see any problems in what you are doing.


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Received on Sat Jan 22 2011 - 15:00:04 PST
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