[gmx-users] Invalid enum fatal error
Emanuel.Birru at monash.edu
Mon Feb 4 07:18:58 CET 2013
Your question is not clear but from the error message what I can see is that you made a typo (spelling error). You type 'Brendsen' instead of 'Berendsen'. You miss the first 'e'.
And, your mdp says pcoupl = Parrinello-Rahman??? but you wanted to run 'Berendsen'???? Read the error messages carefully before you post your question as this one is really easy to solve just only by reading the error message :)
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Shima Arasteh
Sent: Monday, 4 February 2013 4:17 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] Invalid enum fatal error
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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