Axel, I know very little about the Nose-Hoover chains. (My background is not in MD, but solid-state DFT). I thought the only option for controlling the pressure was the barostat. How do I control the pressure with Nose-Hoover chains? If you can provide me with the appropriate background reference that would help. I also simple don't see the appropriate key word to set the pressure with the chains. <div>On 5/2/07, akohlmey <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote:<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> On May 2, 2:40 pm, "Nichols A. Romero" < <a href="mailto:naro...@gmail.com">naro...@gmail.com</a>> wrote: > Hi, > > Sorry for all my questions. > > I am interested in NPT dynamics simulation. I would like to understand how > this is implemented. > MD&NOSE is the NoseHoover Thermostat chains (for use with NVT), while > MD&BAROSTAT > seems to have its own thermostat. So the barostat has its on thermostat, and > NoseHoover > Thermostat chains (MD&NOSE) should not be used in conjuction with the > MD&BAROSTAT? hi nick, have you considered the fact, that you can use nose-hoover chains also to control the pressure? cheers, axel. > > Thanks for all your help. > > -- > Nichols A. Romero, Ph.D. > 1613 Denise Dr. Apt. D > Forest Hill, MD 21050 > 443-567-8328 (C) > 410-306-0709 (O)