Re: tautp in gibbs

From: David A. Case <case.scripps.edu>
Date: Mon, 3 Mar 2003 13:59:35 -0800

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 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
Received on Mon Mar 03 2003 - 22:29:20 PST
Custom Search