Srivastava, Dhiraj (UMC-Student) wrote:
Hi all
when i am trying to minimize my structure, i am getting following error.
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 1000
This is not an error. If your Fmax is around 1e+4 and your Epot around
-1e+6 everything is fine...
Good luck, Jochen
Double precision normally gives you higher accuracy.
writing lowest energy coordinates.
Back Off! I just backed up prodh_em.trr to ./#prodh_em.trr.2#
Back Off! I just backed up prodh_wb.pdb to ./#prodh_wb.pdb.4#
Steepest Descents converged to machine precision in 45 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -1.8373166e+06
Maximum force = 1.5158329e+04 on atom 519
Norm of force = 3.1759754e+04
i have tried the conjugated gradient, constraint none and also included
flexible water but still i am getting the same error.
what should i do to solve this problem?
Thanks in advance for help.
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--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
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