Re: [gmx-users] how to submit replica exchange MD simulation

2007-04-12 Thread N-J.M. Macaluso
Hi, Thank you for your response. I have another question regarding the implementation of replica exchange in Gromacs. In order to run such a simulation on version 3.3 I need to install the LAM/MPI version of Gromacs and load the appropriate modules on the cluster (at the moment we use scor

Re: [gmx-users] how to submit replica exchange MD simulation

2007-04-09 Thread David van der Spoel
N-J.M. Macaluso wrote: Hello, I have a question regarding replica exchange MD in Gromacs. I think I am preparing all of the files in the correct fashion, but I continually get the same error message. Here is what I'm doing. I prepared three different mdp files, each specifying a specifi

[gmx-users] how to submit replica exchange MD simulation

2007-04-09 Thread N-J.M. Macaluso
Hello, I have a question regarding replica exchange MD in Gromacs. I think I am preparing all of the files in the correct fashion, but I continually get the same error message. Here is what I'm doing. I prepared three different mdp files, each specifying a specific temperature (PME0.mdp,