[gmx-users] Minimization problem

Marcelo Depolo marcelodepolo at gmail.com
Wed Jan 16 11:37:04 CET 2013

Hi everyone!

I was minimizing my system (with only proteins) and i got this error in the

*Polak-Ribiere Conjugate Gradients:
   Tolerance (Fmax)   =  1.00000e-01
   Number of steps    =           -1
   F-max             =  4.76837e+04 on atom 3684
   F-Norm            =  2.99917e+02

Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 0.1

WARNING: there may be something wrong with energy file prt_cg.edr
Found: step=-1, nre=36, nblock=0, time=-1.
Trying to skip frame expect a crash though*

Indeed, I set nsteps= -1 to minimize further as it can, but the
minimization do not go foward at all. I don't know what that warning means.
Can anyone help me??

Marcelo Depólo Polêto
Bolsista FAPEMIG
Laboratório de Infectologia Molecular Animal - LIMA
Departamento de Bioquímica e Biologia Molecular
Universidade Federal de Viçosa - UFV
Tel.: +55 31 3899-2911/2912
MSN: marcelodepolo at gmail.com <marcelodepollo at hotmail.com>
*Website: http://opensourcebioinformatics.com/site/*

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