AMBER Archive (2003)

Subject: Re: tautp in gibbs

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 03 2003 - 15:59:35 CST

On Mon, Mar 03, 2003, Sophia Kondratova wrote:

> What is a good value for tautp for gibbs simulations (FEP) using the NPT
> periodic boundary conditions. The reason I am asking is because the default
> in sander is 1.0 while the default in gibbs is 0.1, even though both are
> doing MD simulations.

The gibbs default is really too short, since known artefacts of the coupling
get worse as tautp gets shorter. I would recommend the larger value.

..dac 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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