Thank you Mark and Pragya,
I've checked out the .log file and I haven't seen any LINCS warning during the
simulation, even in the last step. I believe, about the energy minimization
and equilibration of the system, it's everything all right. Just in the last
simulation I've decided to turn the pressure coupling off.
Well, I'm going to try to compile the new version of Gromacs and try to repeat
all the process in double precision, maybe I'll be able to minimize more the
energy of the system and correct some bad contacts.
Thanks,
Marcelo
Marcelo Müller dos Santos, Ph.D. student
Laboratorio de Tecnologia Enzimatica e Biocatalise
Departamento de Bioquimica e Biologia Molecular, Setor de Ciencias Biologicas,
Centro Politecnico, Jardim da Américas, Curitiba - PR, Caixa Postal: 190-46,
CEP: 81531-990
Phone: (+55) 41 3361-1658
Fax: (+55) 41 3266-2042
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