Re: [gmx-users] MM-GB/SA analysis in Gromacs

Hi Andrea!!! Can you please help me by sending the tool you mentioned! I'm working on similar thing and need to calculate the binding energies. email: richa.s.rath...@gmail.com It would be great help! Thanks and regards Richa -- View this message in context: http://gromacs.5086.x6.nabbl

[gmx-users] 1-D free energy plots using g_sham

1e+01 31 4.86484e+00 0.0e+00 1.36726e+01 If not g_sham, is there any other utility that we can use to get the 1 dimensional free energy plots along different variables? Thanks in advance Richa -- View this message in context: http://gromacs.5086.x6.nabble.com/1-D-free-energy-plots-us

Re: [gmx-users] Regarding 1-d free energy profile from g_sham

f you were able to plot the 1 D free energy surfaces? thanks and regards Richa -- View this message in context: http://gromacs.5086.x6.nabble.com/Regarding-1-d-free-energy-profile-from-g-sham-tp4455745p5015645.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs

[gmx-users] parallelization of processors on single system/node using MPI

e use of only 1 thread, resulting in a very poor performance. Can I use MPI with GROMACS-4.6.x version on single server/machine so that my simulation utilizes both the processors and the performance gets improved? if yes, please tell how can I do that? regards Richa -- Gromacs Users mailing