[gmx-users] Conjugate Gradients did not converge

[lpgomes at procc.fiocruz.br]

Hi all,

I would like to know why sometimes I get the message:

Negative w:  -9.767742781251e+15
z=   5.440139233080e+08
gpa=   5.283691221453e+08, gpb=   5.786085498201e+08
a=   0.000000000000e+00, b=   1.219432169637e-08
EpotA=  -4.933362545334e+05, EpotB=  -4.933339662130e+05

>>Negative number for sqrt encountered (-9767742781251160.000000)
Terminating minimization

Thanks in advance,

Luciano P Gomes
FIOCRUZ/UNB