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Thank you Mark and Pragya,<br><br>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.<br>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.<br><br>Thanks,<br>Marcelo <br><br>Marcelo Müller dos Santos, Ph.D. student<br>Laboratorio de Tecnologia Enzimatica e Biocatalise<br>Departamento de Bioquimica e Biologia Molecular, Setor de Ciencias Biologicas, Centro Politecnico, Jardim da Américas, Curitiba - PR, Caixa Postal: 190-46, CEP: 81531-990<br>Phone: (+55) 41 3361-1658<br>Fax: (+55) 41 3266-2042 <br /><hr />Veja mapas e encontre as melhores rotas para fugir do trânsito com o Live Search Maps! <a href='http://www.livemaps.com.br/index.aspx?tr=true' target='_new'>Experimente já!</a></body>
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