[gmx-users] Md simulation mdp options error

experience with Parinello-Rahman so, any advice would surely help me. -- Ankita Naithani -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Re: [gmx-users] Md simulation mdp options error

wrote: On 4/18/14, 4:57 AM, Ankita Naithani wrote: Hi, I am trying to run a simulation with the following optins in my production mdp file. Previously I have run the simulations with the production run parameters using V-rescale thermostat and berendsen barostat. But now recently I read

Re: [gmx-users] Md simulation mdp options error

Also, just one more floating query... In presssure coupling, Previously, I have been using tau_p = 1.0 but for this simulaion, I have changed it to tau_p = 2.0 This was after seeing the mdp file of one of your tutorials. Just wanted to confirm if that's okay. -- Gromacs Users mailing list *

Re: [gmx-users] MPI error in gromacs 4.6

error On Mon, Mar 24, 2014 at 4:47 PM, Ankita Naithani ankitanaith...@gmail.comwrote: Hi, I am trying to run a simulation of my protein (monomer ~500 residues). I had few questions and erors regarding the same. I have previously run the simulation of the apo form of the same protein

[gmx-users] Binning of Free Energy landscapes

-- Ankita Naithani -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman

Re: [gmx-users] Bin files of g_sham

go about that? Could you please help me with that? Kind regards, Ankita On Tue, Dec 17, 2013 at 7:20 AM, Ankita Naithani ankitanaith...@gmail.comwrote: Hi Llyod, Thank you for your reply. I actually wanted to extract frames corresponding to the g_sham output. The input for g_sham in my case

[gmx-users] Bin files of g_sham

the representative frame corresponding to these time points? I am a little confused as to what is stored in the bins? Timepoints or frame number and then alternatively how to get the representative frame/snapshot stored at that specific bin number. Kind regards, -- Ankita Naithani -- Gromacs Users mailing

[gmx-users] Fwd: Help on the vector component

they mean? Also, what are the units of these components? Like the numbers on Y-axis, what are the corresponding units? I would be really grateful if anyone could kindly help me on this. Apologies for reposting but was wondering if anyone has any thoughts on it? Best wishes, -- Ankita Naithani