What is your 'emstep' value in your mdp file? Could you try to rerun your system with a low emstep; say with emstep = 0.00001
or else?
pb.
On Jul 18, 2006, at 1:13 AM, 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
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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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
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