[gmx-users] dt > = 0.002

Joshua Adelman jadelman at berkeley.edu
Tue May 19 23:39:26 CEST 2009

Hi Lin,

I would suggest taking a look at the manual, specifically section 6.5  
(Removing Fastest Degrees of Freedom), and any general textbook on  
molecular simulation. Wanting faster results without having an  
understanding of the method is a good recipe for getting the wrong  
answer. There are physical and numerical reasons for the parameter  
choices and it would be good to understand those before proceeding  
further with molecular dynamics.

Best of luck,

On May 19, 2009, at 2:27 PM, Chih-Ying Lin wrote:

> Hi
> I want to get the simulation results fater and want to set
> the time step
> dt > =  0.002
> what is the upper limit of the time step dt ?
> Thank you
> Lin
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Joshua L. Adelman
Biophysics Graduate Group              Lab: 510.643.2159
218 Wellman Hall                                Fax: 510.642.7428
University of California, Berkeley     http://nature.berkeley.edu/ 
Berkeley, CA 94720 USA                   jadelman at berkeley.edu

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