[gmx-users] pbc

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Wed May 28 13:08:01 CEST 2003

aswin narain wrote:
> when trying to solvate cr lipase with 310 SOL
> molecules in dmso, everything is goin'fine except the
> final mdrun which returns a pbc error. It says:
> ----------------------------------------------------
> only triclinic boxes with the first vector parallel to
> the x axis and the second vector in the xy-plane are
> supported. .... Cannot fix pbc
> ----------------------------------------------------
Give more details, what have you done so far, and what
is your 'final mdrun'?

So far it sounds like the pressure is to high. Try to
turn on pressure coupling.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

More information about the gromacs.org_gmx-users mailing list