[gmx-users] Invalid enum fatal error

Shima Arasteh shima_arasteh2001 at yahoo.com
Mon Feb 4 06:16:44 CET 2013

Hi all,

I want to try Brendsen p-couplingon my system. The setting of npt.mdp is as :
; Temperature coupling is on
tcoupl          = Nose-Hoover     ; modified Berendsen thermostat
tc-grps         = Protein POPC    SOL_CL    ; two coupling groups - more accurate
tau_t           = 0.5   0.5   0.5    ; time constant, in ps
ref_t           = 310   310   310  ; reference temperature, one for each group, in K
pcoupl          = Parrinello-Rahman            ; no pressure coupling in NVT
pcoupltype      = semiisotropic
tau_p           = 4
ref_p           = 1.01325 1.01325
compressibility = 4.5e-5 4.5e-5

But I get a fatal error:
invalid enum 'Brendsen' for variable Pcoupl, using 'No'*
Next time use one of: 'No' 'Berendsen' 'Parrinello-Rahman'  'Isotropic' 'MTTK'
Does this message says that I need to change semiisotropicd to the isotropic? How may I solve this problem? Would you help me with your suggestions?

Thanks in advance.


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