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. Sincerely, -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
