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Hello gmx users,<br><br>I've got some problems about pressure scaling and box shift at the beginning of a simulation.<br>I'm simulating the md of a protein in a cubic box with TIP3P water (0.9 nm to the box side). Firstly, I've done a energy minimization applying steepest descent and conjugate gradient algorithms. The system was neutralised adding two Na+ and a energy minimisation was again done. After, the system was equilibrated during 1 ns at 300K (Berendsen thermostat was on) and 1 atm (Parrinello-Rahman pressure coupling was on).<br>When, I start the md simulation a message of error returns - box was shifted more than 10 times. When I turn off the pressure coupling everything is all right.<br>Do you have some idea about this problem?<br>Thank you,<br><br>Marcelo<br><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 />Instale a Barra de Ferramentas com Desktop Search e ganhe EMOTICONS para o Messenger! <a href='http://www.msn.com.br/emoticonpack' target='_new'>É GRÁTIS!</a></body>
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