[gmx-users] triclinic option

[Makoto Yoneya]

Dear GROMACS peoples:

I'd like to use triclinic option in GROMACS-3.0.5.
With grompp.mdp like,
; Pressure coupling
; Pcoupl              =  Parrinello-Rahman
Pcoupl              =  berendsen
pcoupltype          =  triclinic
tau_p               =  2.0 2.0 2.0 2.0 2.0 2.0
compressibility     =  4.5e-5 4.5e-5 4.5e-5 4.5e-5 4.5e-5 4.5e-5
ref_p               =  1.0 1.0 1.0 0.0 0.0 0.0
I'd got the following error message from grompp_d (in both berendsen and
Parrinello-Rahman).

ERROR: invalid enum 'triclinic' for variable Pcoupltype, using 'Isotropic'
Next time use one of: 'Isotropic' 'Semiisotropic' 'Anisotropic'
'Surface-Tension'

What are prerequisites to use the triclinic option?

Sorry, if it's FAQ.

Thank you for advance.


Makoto Yoneya (Dr.)
ERATO Yokoyama Nano-structured Liquid Crystal Project
http://www.nanolc.jst.go.jp/~yoneya/