[gmx-users] microcanonical

Mark Abraham Mark.Abraham at anu.edu.au
Thu May 18 11:22:04 CEST 2006

karamyog singh wrote:
> I know where the minimum is and I said exactly what you did. However I 
> interpreted the potential becoming 0 as the point before r-min. The 
> potential once becomes 0 before minimum potential value. I thought you 
> were referring to that point and that is why i got confused and asked 
> you further questions.

Yes, you want a cut-off such that both U and dU/dx approximates 0 :-)


More information about the gromacs.org_gmx-users mailing list