[gmx-users] Fmax consistently on same atom

Joanne Hanna J.F.Hanna at warwick.ac.uk
Wed Jul 27 21:12:41 CEST 2005


Can someone tell me if it is bad, or what the implications are of the
highest value of Fmax in an em or md being consistently on the same
atom, in my case the N of the NH2 of AMP. The structure looks okay as
does the potential energy i think:

Potential Energy  = -3.4637453e+04
Maximum force     =  1.2780455e+03 on atom 5259
Norm of force     =  2.9982839e+03

Any feedback is greatly appreciated.

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