[gmx-users] Regarding Minimization
Mark.Abraham at anu.edu.au
Fri Nov 4 07:26:00 CET 2011
On 4/11/2011 5:14 PM, Ravi Kumar Venkatraman wrote:
> *Dear all,**
> * I wanted to minimize the energy of a single molecule. How
> emtol and emsteps I have to put to get optimised single molecule
Set them to whatever size seems reasonable to you and leaves you with a
result you want. See chapter 7 for description of the parameters.
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