[gmx-users] -dt option in g_velacc
Mark.Abraham at anu.edu.au
Mon Aug 8 11:08:57 CEST 2011
On 8/08/2011 6:28 PM, Jinan Niu wrote:
> Hi, gmx users:
> when I used g_velacc to calculate VAF, I found the minimum of dt
> could be taken to 0.1 ps, but smaller. If I want to gain more precise
> results, how can I do??
I don't quite follow your question, but for correlation functions to be
computed accurately, you need data collected much more frequently than
the relevant time scales. That can require good planning.
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