[gmx-users] Rectangular vs triclinic boxes

Ivano Eberini Ivano.Eberini at unimi.it
Fri Dec 28 13:02:03 CET 2001

we are performing some MD of lipocalins with/without specific ligands.
We used rectangular boxes for all simulations (3 ns / each). 3 MDs 
finished OK, but the fourth one always stops with this fatal error:

"Warning: Only triclinic boxes with the first vector parallel to the 
x-axis and the second vector in the xy-plane are supported.
          Box (3x3):
             Box[    0]={         NaN,          NaN,          NaN}
             Box[    1]={         NaN,          NaN,          NaN}
             Box[    2]={         NaN,          NaN,          NaN}
          Can not fix pbc.
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 214]"

We tryed with different PCs: PIII 733 and G4 altivec enabled, with the 
same result.
Someone knows what happened and, if a solution exists, how to solve this 
Thanks in advance and happy new year.

Best regards,
Ivano Eberini

Ivano Eberini
Dottorando di Ricerca in Biotecnologie
Applicate alla Farmacologia e alla Tossicologia
Laboratorio di Farmacologia del Diabete
Dipartimento di Scienze Farmacologiche
Università degli Studi di Milano
Via G. Balzaretti, 9
20133 - Milano
Tel.: +39025835-8304/-8359 Fax: +390258358284


More information about the gromacs.org_gmx-users mailing list