[gmx-users] Double or single precision

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 7 08:25:32 CEST 2008

jacopo.sgrignani at unifi.it wrote:
> Hi, can anybody explain me the different uses for the single and the
> double precison packages. 
> Are there situations that explicitly require a double precision package,
> and situations when i can use a single precision?

Double precision energy minimization is normally recommended before 
doing normal mode analysis. If doing an NVE simulation is important to 
you, then with otherwise suitable choices of .mdp parameters, 
double-precision integration might give better energy conservation. 
Otherwise, you'd probably be wasting processor time.

Search the archives, this question has probably been asked before.


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