[gmx-users] Invalid enum fatal error
shima_arasteh2001 at yahoo.com
Mon Feb 4 06:16:44 CET 2013
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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