Re: [gmx-users] NVE simulation

2011-02-15 Thread Justin A. Lemkul
Thomas Koller wrote: Hello! Is it possible to run NVE simulations insteed of NVT or NPT in Gromacs? Yes. http://www.gromacs.org/Documentation/Terminology/NVE -Justin Thomas -- Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT

[gmx-users] NVE simulation

2011-02-15 Thread Thomas Koller
Hello! Is it possible to run NVE simulations insteed of NVT or NPT in Gromacs? Thomas -- Schon gehört? GMX hat einen genialen Phishing-Filter in die Toolbar eingebaut! http://www.gmx.net/de/go/toolbar -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/g

[gmx-users] nve simulation

2010-12-24 Thread sreelakshmi ramesh
Dear Gmx users, I wanted to do a simulation with NVE ensemble but i want the temprature to be always around 300k but in my simulation the temp is 380k.can anyone help me out with this. regards, sree. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs

Re: [gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.

2010-12-07 Thread Justin A. Lemkul
zhongjin wrote: Hi all, I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation. tcoupl = no pcoupl = no http://www.gromacs.org/Documentation/Terminology/NVE How to realize pressure scaling in one dimension and constant size simulation in another? For ex

Re: [gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.

2010-12-07 Thread Mark Abraham
On 8/12/2010 1:30 PM, zhongjin wrote: Hi all, I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation. It's the default, simply use neither T nor P coupling. How to realize pressure scaling in one dimension and constant size simulation in another? For exa

[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another.

2010-12-07 Thread zhongjin
Hi all, I want to know how to set a NVE simulation ? Now I can do a NVT or NPT simulation. How to realize pressure scaling in one dimension and constant size simulation in another? For example,the simulation box size in the z-direction was adjusted to maintain the constant pressure, whil