[gmx-users] About EM for Cyclic Peptide
jalemkul at vt.edu
Sat Sep 15 19:32:39 CEST 2012
On 9/15/12 10:45 AM, vidhya sankar wrote:
> Dear Mark Thank your excellent and patience Reply.
> it is very useful I Did as you Instruct in Gromacs Mailing List
> But when I DO Energy Minimization I have got following error
> Steepest Descents converged to machine precision in 31 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy = -nan
> Maximum force = 1.36683186708214e+07 on atom 26
> Norm of force = -nan
> Even I have Adjusted the Various Parameters Namely
> emtol and emstep still the same thing is repeated
The outcome suggests there is something catastrophically wrong with the topology
such that energies are essentially infinite.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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